Ti17CuP12
传统材料 TRAMP-ID: mp-1217600 · 空间群: P2/m (#10)
基础信息
化学式
Ti17CuP12
MP-ID
mp-1217600
元素数
3
位点数
120
密度
4.5911
g/cm³
体积
1,806.94
ų
晶胞参数 a
3.4378
Å
晶胞参数 b
9.4159
Å
晶胞参数 c
55.8214
Å
α 角
89.84
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.11988
eV/atom
能量/原子
-7.89682
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.8968
eV/atom
体积/原子
15.06
ų
c/a 比
16.2375
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
No
总磁矩
1.8198
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001010
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 · 0.567
元素家族
N/A
溶质分数
0.433
间隙分数
0.400
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.777
家族
Ti-based Alloy
基质元素
Ti · 0.567
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-1217600
参考引用
The crystal structure and related material properties of Ti17CuP12 were obtained from the Materials Project database (MP-ID: mp-1217600, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ti17CuP12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43781323
_cell_length_b 9.41592705
_cell_length_c 55.82141816
_cell_angle_alpha 89.84057532
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti17CuP12
_chemical_formula_sum 'Ti68 Cu4 P48'
_cell_volume 1806.94339544
_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 0.50000000 0.85542768 0.02926267 1.0
Ti Ti1 1 0.50000000 0.85315249 0.36331532 1.0
Ti Ti2 1 0.50000000 0.85312768 0.69663754 1.0
Ti Ti3 1 0.50000000 0.14687232 0.30336246 1.0
Ti Ti4 1 0.50000000 0.14684751 0.63668468 1.0
Ti Ti5 1 0.50000000 0.14457232 0.97073733 1.0
Ti Ti6 1 0.50000000 0.64427017 0.19590853 1.0
Ti Ti7 1 0.50000000 0.64431013 0.52924658 1.0
Ti Ti8 1 0.50000000 0.64489213 0.86264173 1.0
Ti Ti9 1 0.50000000 0.35510787 0.13735827 1.0
Ti Ti10 1 0.50000000 0.35568987 0.47075342 1.0
Ti Ti11 1 0.50000000 0.35572983 0.80409147 1.0
Ti Ti12 1 0.00000000 0.60249300 0.04801500 1.0
Ti Ti13 1 -0.00000000 0.60230751 0.38152158 1.0
Ti Ti14 1 -0.00000000 0.60228928 0.71485546 1.0
Ti Ti15 1 0.00000000 0.39771072 0.28514454 1.0
Ti Ti16 1 0.00000000 0.39769249 0.61847842 1.0
Ti Ti17 1 0.00000000 0.39750700 0.95198500 1.0
Ti Ti18 1 0.00000000 0.89727440 0.21459691 1.0
Ti Ti19 1 -0.00000000 0.89702488 0.54796233 1.0
Ti Ti20 1 0.00000000 0.89734464 0.88129256 1.0
Ti Ti21 1 -0.00000000 0.10265536 0.11870744 1.0
Ti Ti22 1 -0.00000000 0.10297512 0.45203767 1.0
Ti Ti23 1 -0.00000000 0.10272560 0.78540309 1.0
Ti Ti24 1 -0.00000000 0.72716132 0.26702010 1.0
Ti Ti25 1 -0.00000000 0.72712166 0.60036024 1.0
Ti Ti26 1 0.00000000 0.72955446 0.93413813 1.0
Ti Ti27 1 0.00000000 0.27044554 0.06586187 1.0
Ti Ti28 1 -0.00000000 0.27287834 0.39963976 1.0
Ti Ti29 1 -0.00000000 0.27283868 0.73297990 1.0
Ti Ti30 1 0.00000000 0.77100925 0.10076158 1.0
Ti Ti31 1 0.00000000 0.77065962 0.43424033 1.0
Ti Ti32 1 0.00000000 0.77064426 0.76758687 1.0
Ti Ti33 1 -0.00000000 0.22935574 0.23241313 1.0
Ti Ti34 1 -0.00000000 0.22934038 0.56575967 1.0
Ti Ti35 1 0.00000000 0.22899075 0.89923842 1.0
Ti Ti36 1 0.50000000 0.99965972 0.16670674 1.0
Ti Ti37 1 0.50000000 -0.00000000 0.50000000 1.0
Ti Ti38 1 0.50000000 0.00034028 0.83329326 1.0
Ti Ti39 1 0.50000000 0.50000000 -0.00000000 1.0
Ti Ti40 1 0.50000000 0.49993830 0.33332894 1.0
Ti Ti41 1 0.50000000 0.50006170 0.66667106 1.0
Ti Ti42 1 0.50000000 0.00907719 0.07646590 1.0
Ti Ti43 1 0.50000000 0.00945705 0.41044870 1.0
Ti Ti44 1 0.50000000 0.00943104 0.74377482 1.0
Ti Ti45 1 0.50000000 0.99056896 0.25622518 1.0
Ti Ti46 1 0.50000000 0.99054295 0.58955130 1.0
Ti Ti47 1 0.50000000 0.99092281 0.92353410 1.0
Ti Ti48 1 0.50000000 0.49061332 0.24306675 1.0
Ti Ti49 1 0.50000000 0.49056118 0.57641074 1.0
Ti Ti50 1 0.50000000 0.49120215 0.90980134 1.0
Ti Ti51 1 0.50000000 0.50879785 0.09019866 1.0
Ti Ti52 1 0.50000000 0.50943882 0.42358926 1.0
Ti Ti53 1 0.50000000 0.50938668 0.75693325 1.0
Ti Ti54 1 -0.00000000 0.99991850 0.33333330 1.0
Ti Ti55 1 -0.00000000 0.00008150 0.66666670 1.0
Ti Ti56 1 0.50000000 0.80931962 0.30920202 1.0
Ti Ti57 1 0.50000000 0.80931875 0.64254831 1.0
Ti Ti58 1 0.50000000 0.81170532 0.97717044 1.0
Ti Ti59 1 0.50000000 0.18829468 0.02282956 1.0
Ti Ti60 1 0.50000000 0.19068125 0.35745169 1.0
Ti Ti61 1 0.50000000 0.19068038 0.69079798 1.0
Ti Ti62 1 0.50000000 0.68813562 0.14387132 1.0
Ti Ti63 1 0.50000000 0.68834850 0.47727522 1.0
Ti Ti64 1 0.50000000 0.68796510 0.81059728 1.0
Ti Ti65 1 0.50000000 0.31203490 0.18940272 1.0
Ti Ti66 1 0.50000000 0.31165150 0.52272478 1.0
Ti Ti67 1 0.50000000 0.31186438 0.85612868 1.0
Cu Cu68 1 -0.00000000 0.49999159 0.16663390 1.0
Cu Cu69 1 -0.00000000 0.50000000 0.50000000 1.0
Cu Cu70 1 0.00000000 0.50000841 0.83336610 1.0
Cu Cu71 1 0.00000000 -0.00000000 -0.00000000 1.0
P P72 1 0.50000000 0.74764513 0.06894164 1.0
P P73 1 0.50000000 0.74697422 0.40263309 1.0
P P74 1 0.50000000 0.74695857 0.73596837 1.0
P P75 1 0.50000000 0.25304143 0.26403163 1.0
P P76 1 0.50000000 0.25302578 0.59736691 1.0
P P77 1 0.50000000 0.25235487 0.93105836 1.0
P P78 1 0.50000000 0.75163227 0.23543083 1.0
P P79 1 0.50000000 0.75151088 0.56878044 1.0
P P80 1 0.50000000 0.75224301 0.90229974 1.0
P P81 1 0.50000000 0.24775699 0.09770026 1.0
P P82 1 0.50000000 0.24848912 0.43121956 1.0
P P83 1 0.50000000 0.24836773 0.76456917 1.0
P P84 1 0.00000000 0.70705208 0.00649242 1.0
P P85 1 -0.00000000 0.71225576 0.33990496 1.0
P P86 1 -0.00000000 0.71226227 0.67324680 1.0
P P87 1 0.00000000 0.28773773 0.32675320 1.0
P P88 1 0.00000000 0.28774424 0.66009504 1.0
P P89 1 -0.00000000 0.29294792 0.99350758 1.0
P P90 1 -0.00000000 0.79303608 0.17314037 1.0
P P91 1 0.00000000 0.79278654 0.50653497 1.0
P P92 1 0.00000000 0.79291195 0.83980441 1.0
P P93 1 -0.00000000 0.20708805 0.16019559 1.0
P P94 1 0.00000000 0.20721346 0.49346503 1.0
P P95 1 -0.00000000 0.20696392 0.82685963 1.0
P P96 1 0.50000000 0.58225461 0.28895460 1.0
P P97 1 0.50000000 0.58230189 0.62227586 1.0
P P98 1 0.50000000 0.58408638 0.95598626 1.0
P P99 1 0.50000000 0.41591362 0.04401374 1.0
P P100 1 0.50000000 0.41769811 0.37772414 1.0
P P101 1 0.50000000 0.41774539 0.71104540 1.0
P P102 1 0.50000000 0.91594236 0.12260650 1.0
P P103 1 0.50000000 0.91590925 0.45604296 1.0
P P104 1 0.50000000 0.91577057 0.78940127 1.0
P P105 1 0.50000000 0.08422943 0.21059873 1.0
P P106 1 0.50000000 0.08409075 0.54395704 1.0
P P107 1 0.50000000 0.08405764 0.87739350 1.0
P P108 1 -0.00000000 0.96109855 0.28857609 1.0
P P109 1 0.00000000 0.96108747 0.62192231 1.0
P P110 1 -0.00000000 0.96071427 0.95605549 1.0
P P111 1 -0.00000000 0.03928573 0.04394451 1.0
P P112 1 -0.00000000 0.03891253 0.37807769 1.0
P P113 1 0.00000000 0.03890145 0.71142391 1.0
P P114 1 0.00000000 0.53947388 0.12278481 1.0
P P115 1 -0.00000000 0.53925504 0.45613354 1.0
P P116 1 -0.00000000 0.53919993 0.78944088 1.0
P P117 1 0.00000000 0.46080007 0.21055912 1.0
P P118 1 0.00000000 0.46074496 0.54386646 1.0
P P119 1 0.00000000 0.46052612 0.87721519 1.0