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TlC4S4N

Alexandria ALEX

Alex-ID: agm005286478 · 空间群: P-1 (#2)

基础信息

化学式
TlC4S4N
Alex-ID
agm005286478
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
458.97
ų
晶胞参数 a
5.9344
Å
晶胞参数 b
5.9001
Å
晶胞参数 c
13.3396
Å
α 角
81.80
°
β 角
89.24
°
γ 角
96.65
°

组成

元素组成(原子分数)
组成信息
化学式
TlC4S4N
Tl
2.00 · 10.0%
C
8.00 · 40.0%
S
8.00 · 40.0%
N
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.4145
eV/atom
形成能
0.0868
eV/atom
校正后总能量
-125.7123
eV
原始总能量
-120.4047
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0705
eV
费米能级态密度
6.7417
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4D4_111_spg2

分解产物

Tl2SN2 CS14 C

计算时间

2024-11-12 00:18:56

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: agm005286478).

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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005286478
data_agm005286478
_cell_length_a     5.93443
_cell_length_b     5.90008
_cell_length_c     13.33958
_cell_angle_alpha  81.80337
_cell_angle_beta   89.23537
_cell_angle_gamma  96.64861
_cell_volume       458.97499
_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
  Tl1 Tl 0.22310 0.76954 0.49192 1.00000
  Tl2 Tl 0.77690 0.23046 0.50808 1.00000
  C1 C 0.21772 0.96439 0.03582 1.00000
  C2 C 0.78228 0.03561 0.96418 1.00000
  C3 C 0.04618 0.93995 0.10710 1.00000
  C4 C 0.95382 0.06005 0.89290 1.00000
  C5 C 0.19144 0.01531 0.93633 1.00000
  C6 C 0.80856 0.98469 0.06367 1.00000
  C7 C 0.83310 0.88150 0.25083 1.00000
  C8 C 0.16690 0.11850 0.74917 1.00000
  S1 S 0.61814 0.95117 0.16464 1.00000
  S2 S 0.38186 0.04883 0.83536 1.00000
  S3 S 0.61581 0.80170 0.63039 1.00000
  S4 S 0.38419 0.19830 0.36961 1.00000
  S5 S 0.76828 0.81592 0.37700 1.00000
  S6 S 0.23172 0.18408 0.62300 1.00000
  S7 S 0.84490 0.58287 0.63654 1.00000
  S8 S 0.15510 0.41713 0.36346 1.00000
  N1 N 0.03682 0.88357 0.20820 1.00000
  N2 N 0.96318 0.11643 0.79180 1.00000
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