TiCrCuS4
Alexandria ALEXAlex-ID: agm005227742 · 空间群: Pca2_1 (#29)
基础信息
化学式
TiCrCuS4
Alex-ID
agm005227742
元素数
4
位点数
56
空间群
Pca2_1 (#29)
晶系
orthorhombic
体积
1,010.74
ų
晶胞参数 a
11.5836
Å
晶胞参数 b
7.0119
Å
晶胞参数 c
12.4440
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
TiCrCuS4
Ti
8.00 · 14.3%
Cr
8.00 · 14.3%
Cu
8.00 · 14.3%
S
32.00 · 57.1%
能量与稳定性
凸包上方能量
0.1869
eV/atom
形成能
-1.0864
eV/atom
校正后总能量
-366.3445
eV
原始总能量
-345.1138
eV
电子结构
间接带隙
0.2307
eV
直接带隙
0.2307
eV
费米能级态密度
1.5549
总磁矩
24.0564
μB
其他信息
原型 ID
ABCD4_1489_spg29
分解产物
TiCrCuS4
计算时间
2024-10-09 04:22:04
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227742).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005227742
data_agm005227742
_cell_length_a 11.58357
_cell_length_b 7.01193
_cell_length_c 12.44396
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1010.73739
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti1 Ti 0.10709 0.93799 0.70793 1.00000
Ti2 Ti 0.89291 0.06201 0.20793 1.00000
Ti3 Ti 0.39291 0.93799 0.20793 1.00000
Ti4 Ti 0.60709 0.06201 0.70793 1.00000
Ti5 Ti 0.09987 0.35850 0.33853 1.00000
Ti6 Ti 0.90013 0.64150 0.83853 1.00000
Ti7 Ti 0.40013 0.35850 0.83853 1.00000
Ti8 Ti 0.59987 0.64150 0.33853 1.00000
Cr1 Cr 0.17344 0.65205 0.94235 1.00000
Cr2 Cr 0.82656 0.34795 0.44235 1.00000
Cr3 Cr 0.32656 0.65205 0.44235 1.00000
Cr4 Cr 0.67344 0.34795 0.94235 1.00000
Cr5 Cr 0.15249 0.16502 0.97447 1.00000
Cr6 Cr 0.84751 0.83498 0.47447 1.00000
Cr7 Cr 0.34751 0.16502 0.47447 1.00000
Cr8 Cr 0.65249 0.83498 0.97447 1.00000
Cu1 Cu 0.10517 0.49950 0.66349 1.00000
Cu2 Cu 0.89483 0.50050 0.16349 1.00000
Cu3 Cu 0.39483 0.49950 0.16349 1.00000
Cu4 Cu 0.60517 0.50050 0.66349 1.00000
Cu5 Cu 0.16060 0.85959 0.21064 1.00000
Cu6 Cu 0.83940 0.14041 0.71064 1.00000
Cu7 Cu 0.33940 0.85959 0.71064 1.00000
Cu8 Cu 0.66060 0.14041 0.21064 1.00000
S1 S 0.03644 0.89153 0.89752 1.00000
S2 S 0.96356 0.10847 0.39752 1.00000
S3 S 0.46356 0.89153 0.39752 1.00000
S4 S 0.53644 0.10847 0.89752 1.00000
S5 S 0.04009 0.28226 0.15075 1.00000
S6 S 0.95991 0.71774 0.65075 1.00000
S7 S 0.45991 0.28226 0.65075 1.00000
S8 S 0.54009 0.71774 0.15075 1.00000
S9 S 0.03743 0.41856 0.90042 1.00000
S10 S 0.96257 0.58144 0.40042 1.00000
S11 S 0.46257 0.41856 0.40042 1.00000
S12 S 0.53743 0.58144 0.90042 1.00000
S13 S 0.97959 0.79637 0.16123 1.00000
S14 S 0.02041 0.20363 0.66123 1.00000
S15 S 0.52041 0.79637 0.66123 1.00000
S16 S 0.47959 0.20363 0.16123 1.00000
S17 S 0.23984 0.90817 0.55185 1.00000
S18 S 0.76016 0.09183 0.05185 1.00000
S19 S 0.26016 0.90817 0.05185 1.00000
S20 S 0.73984 0.09183 0.55185 1.00000
S21 S 0.20934 0.40479 0.50858 1.00000
S22 S 0.79066 0.59521 0.00858 1.00000
S23 S 0.29066 0.40479 0.00858 1.00000
S24 S 0.70934 0.59521 0.50858 1.00000
S25 S 0.25685 0.10844 0.81340 1.00000
S26 S 0.74315 0.89156 0.31340 1.00000
S27 S 0.24315 0.10844 0.31340 1.00000
S28 S 0.75685 0.89156 0.81340 1.00000
S29 S 0.25526 0.59079 0.77583 1.00000
S30 S 0.74474 0.40921 0.27583 1.00000
S31 S 0.24474 0.59079 0.27583 1.00000
S32 S 0.75526 0.40921 0.77583 1.00000
