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Ac2TmAuSe5

Alexandria ALEX

Alex-ID: agm005156629 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ac2TmAuSe5
Alex-ID
agm005156629
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
489.00
ų
晶胞参数 a
4.2561
Å
晶胞参数 b
9.2952
Å
晶胞参数 c
12.6978
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2TmAuSe5
Ac
4.00 · 22.2%
Tm
2.00 · 11.1%
Au
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0446
eV/atom
形成能
-1.6394
eV/atom
校正后总能量
-96.3471
eV
原始总能量
-96.3471
eV

电子结构

间接带隙
0.2013
eV
直接带隙
0.2794
eV
费米能级态密度
0.4373
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

AcSe2 AcTmSe3 Au

计算时间

2023-01-19 13:51:54.016475

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: agm005156629).

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 agm005156629
data_agm005156629
_cell_length_a     4.25607
_cell_length_b     9.29521
_cell_length_c     12.69776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.23461
_cell_volume       488.99554
_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
  Ac1 Ac 0.87652 0.75303 0.81378 1.00000
  Ac2 Ac 0.11628 0.23256 0.68989 1.00000
  Ac3 Ac 0.12348 0.24697 0.31378 1.00000
  Ac4 Ac 0.88372 0.76744 0.18989 1.00000
  Tm1 Tm 0.81027 0.62054 0.51029 1.00000
  Tm2 Tm 0.18973 0.37946 0.01029 1.00000
  Au1 Au 0.55713 0.11427 0.95296 1.00000
  Au2 Au 0.44287 0.88573 0.45296 1.00000
  Se1 Se 0.34982 0.69964 0.00460 1.00000
  Se2 Se 0.69798 0.39595 0.85333 1.00000
  Se3 Se 0.49907 0.99814 0.76747 1.00000
  Se4 Se 0.29258 0.58516 0.66376 1.00000
  Se5 Se 0.95677 0.91354 0.56788 1.00000
  Se6 Se 0.65018 0.30036 0.50460 1.00000
  Se7 Se 0.30202 0.60405 0.35333 1.00000
  Se8 Se 0.50093 0.00186 0.26747 1.00000
  Se9 Se 0.70742 0.41484 0.16376 1.00000
  Se10 Se 0.04323 0.08646 0.06788 1.00000
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