TaAs2S2Cl5
Alexandria ALEXAlex-ID: agm032107345 · 空间群: P2_1/c (#14)
基础信息
化学式
TaAs2S2Cl5
Alex-ID
agm032107345
元素数
4
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,838.02
ų
晶胞参数 a
6.9988
Å
晶胞参数 b
14.3618
Å
晶胞参数 c
28.6451
Å
α 角
90.00
°
β 角
99.71
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
TaAs2S2Cl5
Ta
8.00 · 10.0%
As
16.00 · 20.0%
S
16.00 · 20.0%
Cl
40.00 · 50.0%
能量与稳定性
凸包上方能量
0.0059
eV/atom
形成能
-1.2864
eV/atom
校正后总能量
-388.3154
eV
原始总能量
-377.7000
eV
电子结构
间接带隙
2.0853
eV
直接带隙
2.0853
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C2D5_16_spg14
分解产物
TaCl5 AsS
计算时间
2025-01-29 14:09:46
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: agm032107345).
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 agm032107345
data_agm032107345
_cell_length_a 6.99882
_cell_length_b 14.36178
_cell_length_c 28.64509
_cell_angle_alpha 90.00000
_cell_angle_beta 99.71172
_cell_angle_gamma 90.00000
_cell_volume 2838.01511
_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
Ta1 Ta 0.77649 0.20276 0.97287 1.00000
Ta2 Ta 0.45119 0.89249 0.80396 1.00000
Ta3 Ta 0.22351 0.79724 0.02713 1.00000
Ta4 Ta 0.54881 0.39249 0.69604 1.00000
Ta5 Ta 0.22351 0.70276 0.52713 1.00000
Ta6 Ta 0.77649 0.29724 0.47287 1.00000
Ta7 Ta 0.54881 0.10751 0.19604 1.00000
Ta8 Ta 0.45119 0.60751 0.30396 1.00000
As1 As 0.95366 0.58509 0.88322 1.00000
As2 As 0.82473 0.15452 0.40244 1.00000
As3 As 0.25952 0.58138 0.20562 1.00000
As4 As 0.53941 0.43791 0.85952 1.00000
As5 As 0.74048 0.41862 0.79438 1.00000
As6 As 0.17527 0.65452 0.09756 1.00000
As7 As 0.46059 0.93791 0.64048 1.00000
As8 As 0.53941 0.06209 0.35952 1.00000
As9 As 0.46059 0.56209 0.14048 1.00000
As10 As 0.95366 0.91491 0.38322 1.00000
As11 As 0.04634 0.41491 0.11678 1.00000
As12 As 0.04634 0.08509 0.61678 1.00000
As13 As 0.25952 0.91862 0.70562 1.00000
As14 As 0.17527 0.84548 0.59756 1.00000
As15 As 0.82473 0.34548 0.90244 1.00000
As16 As 0.74048 0.08138 0.29438 1.00000
S1 S 0.95078 0.53763 0.80724 1.00000
S2 S 0.04472 0.45621 0.92782 1.00000
S3 S 0.11756 0.79044 0.66816 1.00000
S4 S 0.62740 0.57917 0.88415 1.00000
S5 S 0.37260 0.42083 0.11585 1.00000
S6 S 0.62740 0.92083 0.38415 1.00000
S7 S 0.04922 0.46237 0.19276 1.00000
S8 S 0.95528 0.95621 0.57218 1.00000
S9 S 0.95078 0.96237 0.30724 1.00000
S10 S 0.88244 0.20956 0.33184 1.00000
S11 S 0.95528 0.54379 0.07218 1.00000
S12 S 0.37260 0.07917 0.61585 1.00000
S13 S 0.88244 0.29044 0.83184 1.00000
S14 S 0.11756 0.70956 0.16816 1.00000
S15 S 0.04922 0.03763 0.69276 1.00000
S16 S 0.04472 0.04379 0.42782 1.00000
Cl1 Cl 0.36052 0.66539 0.99703 1.00000
Cl2 Cl 0.39791 0.97384 0.21893 1.00000
Cl3 Cl 0.06652 0.61237 0.57652 1.00000
Cl4 Cl 0.63948 0.16539 0.50297 1.00000
Cl5 Cl 0.07993 0.25552 0.01056 1.00000
Cl6 Cl 0.23880 0.73443 0.29869 1.00000
Cl7 Cl 0.64589 0.69606 0.26148 1.00000
Cl8 Cl 0.63948 0.33461 0.00297 1.00000
Cl9 Cl 0.76120 0.23443 0.20131 1.00000
Cl10 Cl 0.71932 0.40604 0.52629 1.00000
Cl11 Cl 0.79770 0.01389 0.17798 1.00000
Cl12 Cl 0.60209 0.02616 0.78107 1.00000
Cl13 Cl 0.71932 0.09396 0.02629 1.00000
Cl14 Cl 0.39791 0.52616 0.71893 1.00000
Cl15 Cl 0.20230 0.98611 0.82202 1.00000
Cl16 Cl 0.48963 0.31293 0.41818 1.00000
Cl17 Cl 0.48963 0.18707 0.91818 1.00000
Cl18 Cl 0.20230 0.51389 0.32202 1.00000
Cl19 Cl 0.28068 0.59396 0.47371 1.00000
Cl20 Cl 0.92007 0.74448 0.98944 1.00000
Cl21 Cl 0.35411 0.19606 0.23852 1.00000
Cl22 Cl 0.23880 0.76557 0.79869 1.00000
Cl23 Cl 0.35411 0.30394 0.73852 1.00000
Cl24 Cl 0.60209 0.47384 0.28107 1.00000
Cl25 Cl 0.64589 0.80394 0.76148 1.00000
Cl26 Cl 0.51037 0.81293 0.08182 1.00000
Cl27 Cl 0.92007 0.75552 0.48944 1.00000
Cl28 Cl 0.93348 0.11237 0.92348 1.00000
Cl29 Cl 0.28068 0.90604 0.97371 1.00000
Cl30 Cl 0.93348 0.38763 0.42348 1.00000
Cl31 Cl 0.62277 0.87085 0.87788 1.00000
Cl32 Cl 0.76120 0.26557 0.70131 1.00000
Cl33 Cl 0.36052 0.83461 0.49703 1.00000
Cl34 Cl 0.37723 0.12915 0.12212 1.00000
Cl35 Cl 0.79770 0.48611 0.67798 1.00000
Cl36 Cl 0.37723 0.37085 0.62212 1.00000
Cl37 Cl 0.51037 0.68707 0.58182 1.00000
Cl38 Cl 0.07993 0.24448 0.51056 1.00000
Cl39 Cl 0.62277 0.62915 0.37788 1.00000
Cl40 Cl 0.06652 0.88763 0.07652 1.00000
