Ti2O
传统材料 TRAMP-ID: mp-1245206 · 空间群: P1 (#1)
基础信息
化学式
Ti2O
MP-ID
mp-1245206
元素数
2
位点数
102
密度
4.4924
g/cm³
体积
1,404.21
ų
晶胞参数 a
11.2795
Å
晶胞参数 b
11.3825
Å
晶胞参数 c
11.0032
Å
α 角
89.37
°
β 角
96.15
°
γ 角
91.14
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.69302
eV/atom
能量/原子
-8.60600
eV/atom
凸包距离
0.3425
eV/atom
未修正能量
-8.3770
eV/atom
体积/原子
13.77
ų
c/a 比
0.9755
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
0.0001
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.000000
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
Ti · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.588
家族
Ti-based Alloy
基质元素
Ti · 0.667
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-1245206
参考引用
The crystal structure and related material properties of Ti2O were obtained from the Materials Project database (MP-ID: mp-1245206, 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_Ti2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27949108
_cell_length_b 11.38247756
_cell_length_c 11.00321696
_cell_angle_alpha 89.37334764
_cell_angle_beta 96.15489249
_cell_angle_gamma 91.13921470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O
_chemical_formula_sum 'Ti68 O34'
_cell_volume 1404.21121867
_cell_formula_units_Z 34
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 0.17005252 0.75103258 0.60020102 1.0
Ti Ti1 1 0.63133883 0.35250659 0.92272447 1.0
Ti Ti2 1 0.94531305 0.69397119 0.48426747 1.0
Ti Ti3 1 0.82023923 0.30790800 0.43379843 1.0
Ti Ti4 1 0.02214739 0.22837549 0.60145454 1.0
Ti Ti5 1 0.63544531 0.13748864 0.80044340 1.0
Ti Ti6 1 0.06887591 0.88262168 0.35249851 1.0
Ti Ti7 1 0.08503226 0.42955569 0.91767576 1.0
Ti Ti8 1 0.14643562 0.01945396 0.56863592 1.0
Ti Ti9 1 0.38748656 0.01289194 0.69761318 1.0
Ti Ti10 1 0.76586321 0.53596650 0.38298960 1.0
Ti Ti11 1 0.87169731 0.91239146 0.48982841 1.0
Ti Ti12 1 0.59208208 0.26834548 0.20538659 1.0
Ti Ti13 1 0.83326291 0.10312594 0.61358566 1.0
Ti Ti14 1 0.35715511 0.58967525 0.67383874 1.0
Ti Ti15 1 0.03188846 0.65539937 0.78433994 1.0
Ti Ti16 1 0.81802143 0.39185695 0.16797542 1.0
Ti Ti17 1 0.38704700 0.85659872 0.41943300 1.0
Ti Ti18 1 0.56519159 0.57873386 0.82578894 1.0
Ti Ti19 1 0.96979189 0.12701641 0.36072866 1.0
Ti Ti20 1 0.86560725 0.25619632 0.96031589 1.0
Ti Ti21 1 0.24000580 0.65150087 0.93721880 1.0
Ti Ti22 1 0.84979096 0.93863610 0.24664913 1.0
Ti Ti23 1 0.83805863 0.52360549 0.93088345 1.0
Ti Ti24 1 0.01316479 0.43786770 0.40548027 1.0
Ti Ti25 1 0.42363513 0.03443483 0.15106544 1.0
Ti Ti26 1 0.62667512 0.82149376 0.19732931 1.0
Ti Ti27 1 0.03583119 0.89751936 0.73809734 1.0
Ti Ti28 1 0.98963545 0.07017413 0.08672238 1.0
Ti Ti29 1 0.52699941 0.92772237 0.92511346 1.0
Ti Ti30 1 0.79381221 0.32231660 0.72115318 1.0
Ti Ti31 1 0.19704044 0.22187637 0.44896708 1.0
Ti Ti32 1 0.43207122 0.28518704 0.64283890 1.0
Ti Ti33 1 0.22691766 0.95926649 0.96093550 1.0
Ti Ti34 1 0.13796610 0.47894105 0.64852423 1.0
Ti Ti35 1 0.67290222 0.07842966 0.36799226 1.0
Ti Ti36 1 0.66596775 0.57530349 0.13823571 1.0
Ti Ti37 1 0.40364496 0.14116725 0.90871467 1.0
Ti Ti38 1 0.54196458 0.77740670 0.69800211 1.0
Ti Ti39 1 0.45094813 0.44729021 0.08381539 1.0
Ti Ti40 1 0.22451136 0.47049630 0.15567014 1.0
Ti Ti41 1 0.42873598 0.10033067 0.44367427 1.0
Ti Ti42 1 0.52205717 0.39989297 0.38764844 1.0
Ti Ti43 1 0.80268608 0.76001336 0.68966610 1.0
Ti Ti44 1 0.33858231 0.79850883 0.79788024 1.0
Ti Ti45 1 0.17204662 0.66306801 0.36220478 1.0
Ti Ti46 1 0.48701946 0.69288148 0.01066039 1.0
Ti Ti47 1 0.72077542 0.04940187 0.05070830 1.0
Ti Ti48 1 0.80980305 0.97437528 0.83253723 1.0
Ti Ti49 1 0.35907723 0.39323467 0.84519914 1.0
Ti Ti50 1 0.00123368 0.85983067 0.98564746 1.0
Ti Ti51 1 0.59294674 0.49449169 0.60650781 1.0
Ti Ti52 1 0.26993434 0.45476550 0.43852055 1.0
Ti Ti53 1 0.34827232 0.26286822 0.26338803 1.0
Ti Ti54 1 0.03952944 0.10625501 0.85252905 1.0
Ti Ti55 1 0.67109427 0.73763349 0.45427354 1.0
Ti Ti56 1 0.06048734 0.28346838 0.17451276 1.0
Ti Ti57 1 0.22969533 0.20816754 0.73035494 1.0
Ti Ti58 1 0.19994212 0.06339660 0.23190956 1.0
Ti Ti59 1 0.62689882 0.22539690 0.55437707 1.0
Ti Ti60 1 0.47623566 0.61919017 0.27569132 1.0
Ti Ti61 1 0.60231516 0.96622481 0.57348199 1.0
Ti Ti62 1 0.05270722 0.63528889 0.05437842 1.0
Ti Ti63 1 0.73834274 0.78610420 0.97799494 1.0
Ti Ti64 1 0.87718323 0.52181299 0.62438315 1.0
Ti Ti65 1 0.23764664 0.22826991 0.03457288 1.0
Ti Ti66 1 0.87323134 0.69967178 0.20984975 1.0
Ti Ti67 1 0.32812243 0.79693767 0.14703337 1.0
O O68 1 0.16729389 0.78525548 0.04524861 1.0
O O69 1 0.27349484 0.40870271 0.99514913 1.0
O O70 1 0.69145088 0.45719723 0.79608645 1.0
O O71 1 0.93466727 0.58773134 0.33881121 1.0
O O72 1 0.46528734 0.45589552 0.71803048 1.0
O O73 1 0.67828238 0.99196333 0.21130153 1.0
O O74 1 0.12991861 0.59600109 0.20894244 1.0
O O75 1 0.33637905 0.71191768 0.31455625 1.0
O O76 1 0.49367658 0.13897265 0.27992301 1.0
O O77 1 0.22387378 0.90594418 0.69438681 1.0
O O78 1 0.35300493 0.60984679 0.09790287 1.0
O O79 1 0.97601526 0.39189401 0.58105431 1.0
O O80 1 0.13455759 0.05218682 0.39129551 1.0
O O81 1 0.24131676 0.60312522 0.53478576 1.0
O O82 1 0.47523823 0.87469482 0.09097709 1.0
O O83 1 0.30490111 0.13573798 0.57633862 1.0
O O84 1 0.69878689 0.20158784 0.98374426 1.0
O O85 1 0.91790648 0.38881364 0.84957493 1.0
O O86 1 0.86062467 0.61710323 0.77277453 1.0
O O87 1 0.50304743 0.26036040 0.82890670 1.0
O O88 1 0.64674197 0.26491444 0.38388356 1.0
O O89 1 0.89586039 0.71143882 0.02614026 1.0
O O90 1 0.15637391 0.35153894 0.77756705 1.0
O O91 1 0.52202194 0.11431237 0.63665188 1.0
O O92 1 0.93405959 0.30902543 0.28972785 1.0
O O93 1 0.85797614 0.92668033 0.66999653 1.0
O O94 1 0.63546712 0.39840902 0.09608195 1.0
O O95 1 0.58770827 0.57002244 0.42989930 1.0
O O96 1 0.04758280 0.22609230 0.99009280 1.0
O O97 1 0.21960641 0.83692552 0.45281105 1.0
O O98 1 0.67992214 0.61880617 0.96576822 1.0
O O99 1 0.36550017 0.45137451 0.29190696 1.0
O O100 1 0.73656478 0.40854576 0.55545484 1.0
O O101 1 0.52885517 0.80364464 0.51544449 1.0