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Ce4Tc2Au

Alexandria ALEX

Alex-ID: agm005994868 · 空间群: Fdd2 (#43)

基础信息

化学式
Ce4Tc2Au
Alex-ID
agm005994868
元素数
3
位点数
14
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
341.73
ų
晶胞参数 a
7.5027
Å
晶胞参数 b
7.5031
Å
晶胞参数 c
7.7623
Å
α 角
108.55
°
β 角
108.55
°
γ 角
109.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Tc2Au
Ce
8.00 · 57.1%
Tc
4.00 · 28.6%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0491
eV/atom
形成能
-0.2292
eV/atom
校正后总能量
-98.6982
eV
原始总能量
-98.6982
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.7081
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

CeTc2 Ce6Tc2Au CeAu

计算时间

2023-10-20 06:20:01

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: agm005994868).

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 agm005994868
data_agm005994868
_cell_length_a     7.50267
_cell_length_b     7.50305
_cell_length_c     7.76230
_cell_angle_alpha  108.55381
_cell_angle_beta   108.55045
_cell_angle_gamma  109.97848
_cell_volume       341.73377
_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
  Ce1 Ce 0.11122 0.75412 0.71755 1.00000
  Ce2 Ce 0.74100 0.48520 0.89903 1.00000
  Ce3 Ce 0.03656 0.39366 0.28248 1.00000
  Ce4 Ce 0.59200 0.83613 0.60099 1.00000
  Ce5 Ce 0.23512 0.99094 0.39901 1.00000
  Ce6 Ce 0.58615 0.84195 0.10106 1.00000
  Ce7 Ce 0.14363 0.28656 0.78239 1.00000
  Ce8 Ce 0.50411 0.36118 0.21752 1.00000
  Tc1 Tc 0.24097 0.62372 0.06850 1.00000
  Tc2 Tc 0.55519 0.17248 0.93150 1.00000
  Tc3 Tc 0.92245 0.80530 0.43153 1.00000
  Tc4 Tc 0.37380 0.49090 0.56845 1.00000
  Au1 Au 0.72890 0.22893 0.50001 1.00000
  Au2 Au 0.97891 0.97894 0.99999 1.00000
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