Ti5(B6O13)2
传统材料 TRAMP-ID: mp-684065 · 空间群: I4_1/acd (#142)
基础信息
化学式
Ti5(B6O13)2
MP-ID
mp-684065
元素数
3
位点数
172
密度
3.6729
g/cm³
体积
1,419.69
ų
晶胞参数 a
13.6926
Å
晶胞参数 b
13.6926
Å
晶胞参数 c
13.6926
Å
α 角
131.26
°
β 角
131.26
°
γ 角
71.40
°
空间群
I4_1/acd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.94236
eV/atom
能量/原子
-8.71625
eV/atom
凸包距离
0.0349
eV/atom
未修正能量
-8.3009
eV/atom
体积/原子
8.25
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.1841
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.000130
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.605
元素家族
N/A
溶质分数
0.395
间隙分数
0.279
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.566
家族
Interstitial Alloy
基质元素
O · 0.605
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-684065
参考引用
The crystal structure and related material properties of Ti5(B6O13)2 were obtained from the Materials Project database (MP-ID: mp-684065, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ti5(B6O13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.69260068
_cell_length_b 13.69260068
_cell_length_c 13.69260068
_cell_angle_alpha 131.26316177
_cell_angle_beta 131.26316177
_cell_angle_gamma 71.39530237
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5(B6O13)2
_chemical_formula_sum 'Ti20 B48 O104'
_cell_volume 1419.69426646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75899900 0.09696300 0.02120500 1.0
Ti Ti1 1 0.84696300 0.32575800 0.83796400 1.0
Ti Ti2 1 0.17424200 0.65303700 0.16203600 1.0
Ti Ti3 1 0.90303700 0.92424200 0.66203600 1.0
Ti Ti4 1 0.76220600 0.42424200 0.02120500 1.0
Ti Ti5 1 0.48779400 0.00899900 0.16203600 1.0
Ti Ti6 1 0.25899900 0.23779400 0.66203600 1.0
Ti Ti7 1 0.49100100 0.01220600 0.83796400 1.0
Ti Ti8 1 0.25000000 0.25000000 0.00000000 1.0
Ti Ti9 1 0.26220600 0.24100100 0.33796400 1.0
Ti Ti10 1 0.07575800 0.73779400 0.97879500 1.0
Ti Ti11 1 0.98779400 0.82575800 0.47879500 1.0
Ti Ti12 1 0.40303700 0.74100100 0.97879500 1.0
Ti Ti13 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti14 1 0.34696300 0.50899900 0.52120500 1.0
Ti Ti15 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti16 1 0.99100100 0.15303700 0.47879500 1.0
Ti Ti17 1 0.57575800 0.59696300 0.33796400 1.0
Ti Ti18 1 0.67424200 0.51220600 0.52120500 1.0
Ti Ti19 1 0.75000000 0.75000000 0.00000000 1.0
B B20 1 0.28597900 0.94624300 0.48465500 1.0
B B21 1 0.21195900 0.52327900 0.82009400 1.0
B B22 1 0.36434200 0.69109100 0.14003600 1.0
B B23 1 0.19624300 0.03597900 0.98465500 1.0
B B24 1 0.77569400 0.63565800 0.32675000 1.0
B B25 1 0.19867500 0.71402100 0.66026400 1.0
B B26 1 0.88565800 0.52569400 0.82675000 1.0
B B27 1 0.69624300 0.71158800 0.16026400 1.0
B B28 1 0.05105500 0.19109100 0.32675000 1.0
B B29 1 0.64186500 0.45318500 0.67990600 1.0
B B30 1 0.46158800 0.80132500 0.51534500 1.0
B B31 1 0.04681500 0.85813500 0.32009400 1.0
B B32 1 0.05375700 0.53841200 0.33973600 1.0
B B33 1 0.78841200 0.80375700 0.83973600 1.0
B B34 1 0.10813500 0.79681500 0.82009400 1.0
B B35 1 0.28841200 0.44867500 0.98465500 1.0
B B36 1 0.60813500 0.78804100 0.31132000 1.0
B B37 1 0.03804100 0.35813500 0.81132000 1.0
B B38 1 0.53804100 0.72672100 0.67990600 1.0
B B39 1 0.78597900 0.30132500 0.33973600 1.0
B B40 1 0.14186500 0.46195900 0.18868000 1.0
B B41 1 0.19894500 0.02569400 0.64003600 1.0
B B42 1 0.71195900 0.89186500 0.68868000 1.0
B B43 1 0.77327900 0.96195900 0.32009400 1.0
B B44 1 0.96158800 0.44624300 0.66026400 1.0
B B45 1 0.70318500 0.39186500 0.17990600 1.0
B B46 1 0.80890900 0.13565800 0.85996400 1.0
B B47 1 0.38565800 0.55890900 0.35996400 1.0
B B48 1 0.69867500 0.03841200 0.48465500 1.0
B B49 1 0.69894500 0.05890900 0.17325000 1.0
B B50 1 0.27327900 0.95318500 0.81132000 1.0
B B51 1 0.47672100 0.29681500 0.68868000 1.0
B B52 1 0.97430600 0.61434200 0.17325000 1.0
B B53 1 0.97672100 0.28804100 0.17990600 1.0
B B54 1 0.96402100 0.94867500 0.16026400 1.0
B B55 1 0.05132500 0.21158800 0.01534500 1.0
B B56 1 0.47430600 0.30105500 0.35996400 1.0
B B57 1 0.20318500 0.02327900 0.31132000 1.0
B B58 1 0.55105500 0.22430600 0.85996400 1.0
B B59 1 0.30890900 0.44894500 0.67325000 1.0
B B60 1 0.86434200 0.72430600 0.67325000 1.0
B B61 1 0.55375700 0.21402100 0.51534500 1.0
B B62 1 0.54681500 0.22672100 0.18868000 1.0
B B63 1 0.44109100 0.80105500 0.82675000 1.0
B B64 1 0.27569400 0.94894500 0.14003600 1.0
B B65 1 0.55132500 0.53597900 0.83973600 1.0
B B66 1 0.94109100 0.11434200 0.64003600 1.0
B B67 1 0.46402100 0.30375700 0.01534500 1.0
O O68 1 0.58771500 0.11044800 0.85739000 1.0
O O69 1 0.35627900 0.33548000 0.67492200 1.0
O O70 1 0.39372100 0.91452000 0.82507800 1.0
O O71 1 0.44526700 0.26390000 0.21139000 1.0
O O72 1 0.66620000 0.00285600 0.33547000 1.0
O O73 1 0.89170700 0.75553500 0.81736300 1.0
O O74 1 0.21113000 0.74234500 0.79455700 1.0
O O75 1 0.08342700 0.55221200 0.79455700 1.0
O O76 1 0.98032500 0.00305800 0.64261000 1.0
O O77 1 0.49694200 0.51967500 0.35739000 1.0
O O78 1 0.26967500 0.41228500 0.52273400 1.0
O O79 1 0.08771500 0.23032500 0.47726600 1.0
O O80 1 0.08944200 0.56864300 0.17492200 1.0
O O81 1 0.80473300 0.51612300 0.31863300 1.0
O O82 1 0.16657300 0.46113000 0.96878500 1.0
O O83 1 0.38955200 0.91228500 0.14261000 1.0
O O84 1 0.53887000 0.50765500 0.70544300 1.0
O O85 1 0.71113000 0.91657300 0.46878500 1.0
O O86 1 0.05250900 0.23387700 0.78861000 1.0
O O87 1 0.82434400 0.14170700 0.63617200 1.0
O O88 1 0.92565600 0.10829300 0.86382800 1.0
O O89 1 0.81864300 0.83944200 0.67492200 1.0
O O90 1 0.48387700 0.80250900 0.28861000 1.0
O O91 1 0.03887000 0.33342700 0.03121500 1.0
O O92 1 0.66657300 0.69778800 0.70544300 1.0
O O93 1 0.58944200 0.41452000 0.52079900 1.0
O O94 1 0.24446500 0.06182800 0.13617200 1.0
O O95 1 0.49714400 0.83380000 0.66453000 1.0
O O96 1 0.01390000 0.30250900 0.31863300 1.0
O O97 1 0.75765500 0.28887000 0.20544300 1.0
O O98 1 0.76612300 0.55473300 0.81863300 1.0
O O99 1 0.36044800 0.33771500 0.35739000 1.0
O O100 1 0.85829300 0.49446500 0.68263700 1.0
O O101 1 0.16620000 0.83073000 0.66334400 1.0
O O102 1 0.08073000 0.91620000 0.16334400 1.0
O O103 1 0.66738500 0.33073000 0.66453000 1.0
O O104 1 0.42565600 0.56182800 0.81736300 1.0
O O105 1 0.44778800 0.24234500 0.53121500 1.0
O O106 1 0.08548000 0.91055800 0.47920100 1.0
O O107 1 0.48032500 0.83771500 0.97726600 1.0
O O108 1 0.85627900 0.18135700 0.02079900 1.0
O O109 1 0.25285600 0.41620000 0.83547000 1.0
O O110 1 0.35829300 0.67565600 0.36382800 1.0
O O111 1 0.16738500 0.50285600 0.33665600 1.0
O O112 1 0.40584700 0.90584700 0.50000000 1.0
O O113 1 0.59415300 0.09415300 0.50000000 1.0
O O114 1 0.66228500 0.01967500 0.02273400 1.0
O O115 1 0.50553500 0.18817200 0.36382800 1.0
O O116 1 0.94778800 0.41657300 0.20544300 1.0
O O117 1 0.94526700 0.73387700 0.18136700 1.0
O O118 1 0.88955200 0.74694200 0.47726600 1.0
O O119 1 0.55250900 0.76390000 0.81863300 1.0
O O120 1 0.76967500 0.24694200 0.85739000 1.0
O O121 1 0.99714400 0.33261500 0.66334400 1.0
O O122 1 0.16452000 0.14372100 0.32507800 1.0
O O123 1 0.43817200 0.25553500 0.86382800 1.0
O O124 1 0.99234500 0.96113000 0.29455700 1.0
O O125 1 0.58548000 0.10627900 0.17492200 1.0
O O126 1 0.99694200 0.63955200 0.97726600 1.0
O O127 1 0.74446500 0.60829300 0.18263700 1.0
O O128 1 0.58261500 0.74714400 0.16334400 1.0
O O129 1 0.58342700 0.78887000 0.53121500 1.0
O O130 1 0.93817200 0.07434400 0.18263700 1.0
O O131 1 0.08261500 0.91927000 0.83547000 1.0
O O132 1 0.75285600 0.91738500 0.83665600 1.0
O O133 1 0.08380000 0.24714400 0.16453000 1.0
O O134 1 0.49234500 0.19778800 0.03121500 1.0
O O135 1 0.80221200 0.83342700 0.29455700 1.0
O O136 1 0.51390000 0.19526700 0.71139000 1.0
O O137 1 0.25765500 0.05221200 0.46878500 1.0
O O138 1 0.26612300 0.44749100 0.21139000 1.0
O O139 1 0.00553500 0.64170700 0.31736300 1.0
O O140 1 0.98387700 0.69526700 0.68136700 1.0
O O141 1 0.30473300 0.98610000 0.28861000 1.0
O O142 1 0.34415300 0.34415300 0.00000000 1.0
O O143 1 0.89372100 0.06864300 0.47920100 1.0
O O144 1 0.39170700 0.57434400 0.13617200 1.0
O O145 1 0.58073000 0.41738500 0.16453000 1.0
O O146 1 0.30221200 0.00765500 0.96878500 1.0
O O147 1 0.86044800 0.50305800 0.02273400 1.0
O O148 1 0.23610000 0.05473300 0.78861000 1.0
O O149 1 0.65584700 0.65584700 0.00000000 1.0
O O150 1 0.25305800 0.73032500 0.14261000 1.0
O O151 1 0.66927000 0.33380000 0.33665600 1.0
O O152 1 0.69749100 0.01612300 0.71139000 1.0
O O153 1 0.73610000 0.94749100 0.18136700 1.0
O O154 1 0.75305800 0.61044800 0.52273400 1.0
O O155 1 0.84415300 0.84415300 0.00000000 1.0
O O156 1 0.16927000 0.83261500 0.33547000 1.0
O O157 1 0.58380000 0.41927000 0.83665600 1.0
O O158 1 0.16228500 0.13955200 0.64261000 1.0
O O159 1 0.81182800 0.17565600 0.31736300 1.0
O O160 1 0.66452000 0.33944200 0.02079900 1.0
O O161 1 0.43135700 0.60627900 0.52079900 1.0
O O162 1 0.93135700 0.41055800 0.82507800 1.0
O O163 1 0.90584700 0.40584700 0.50000000 1.0
O O164 1 0.31182800 0.99446500 0.63617200 1.0
O O165 1 0.09415300 0.59415300 0.50000000 1.0
O O166 1 0.66055800 0.68135700 0.32507800 1.0
O O167 1 0.16055800 0.83548000 0.97920100 1.0
O O168 1 0.19749100 0.48610000 0.68136700 1.0
O O169 1 0.31864300 0.64372100 0.97920100 1.0
O O170 1 0.15584700 0.15584700 0.00000000 1.0
O O171 1 0.32434400 0.68817200 0.68263700 1.0