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Y5Tl2HSe

Alexandria ALEX

Alex-ID: agm005152240 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y5Tl2HSe
Alex-ID
agm005152240
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
462.46
ų
晶胞参数 a
4.2670
Å
晶胞参数 b
9.1541
Å
晶胞参数 c
12.1750
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.48
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Tl2HSe
Y
10.00 · 55.6%
Tl
4.00 · 22.2%
H
2.00 · 11.1%
Se
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.7108
eV/atom
校正后总能量
-100.3509
eV
原始总能量
-100.3509
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0898
eV
费米能级态密度
14.2392
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Y4TlSe2 Y5Tl3 YH2

计算时间

2023-01-24 14:29:41.716710

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: agm005152240).

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 agm005152240
data_agm005152240
_cell_length_a     4.26698
_cell_length_b     9.15406
_cell_length_c     12.17504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47760
_cell_volume       462.46366
_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
  Y1 Y 0.36112 0.72224 0.01967 1.00000
  Y2 Y 0.69196 0.38392 0.86899 1.00000
  Y3 Y 0.50130 0.00260 0.76524 1.00000
  Y4 Y 0.30678 0.61357 0.67807 1.00000
  Y5 Y 0.96040 0.92080 0.50800 1.00000
  Y6 Y 0.63888 0.27776 0.51967 1.00000
  Y7 Y 0.30804 0.61608 0.36899 1.00000
  Y8 Y 0.49870 0.99740 0.26524 1.00000
  Y9 Y 0.69322 0.38643 0.17807 1.00000
  Y10 Y 0.03960 0.07920 0.00800 1.00000
  Tl1 Tl 0.88079 0.76158 0.83286 1.00000
  Tl2 Tl 0.12283 0.24567 0.70529 1.00000
  Tl3 Tl 0.11921 0.23842 0.33286 1.00000
  Tl4 Tl 0.87717 0.75433 0.20529 1.00000
  H1 H 0.56840 0.13680 0.92322 1.00000
  H2 H 0.43160 0.86320 0.42322 1.00000
  Se1 Se 0.79796 0.59593 0.52261 1.00000
  Se2 Se 0.20204 0.40407 0.02261 1.00000
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