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Tb7ErCd2

Alexandria ALEX

Alex-ID: agm003508134 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Tb7ErCd2
Alex-ID
agm003508134
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
370.53
ų
晶胞参数 a
5.2314
Å
晶胞参数 b
9.0991
Å
晶胞参数 c
9.0992
Å
α 角
121.19
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb7ErCd2
Tb
7.00 · 70.0%
Er
1.00 · 10.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.5445
eV/atom
形成能
0.4124
eV/atom
校正后总能量
-34.7122
eV
原始总能量
-34.7122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
19.9023
总磁矩
0.0101
μB

其他信息

原型 ID

AB2C7_123_spg65

分解产物

TbErCd Tb5Er Tb2Cd

计算时间

2022-03-12 17:34:22.429606

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: agm003508134).

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 agm003508134
data_agm003508134
_cell_length_a     5.23143
_cell_length_b     9.09914
_cell_length_c     9.09917
_cell_angle_alpha  121.18819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.53357
_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
  Tb1 Tb 0.00000 0.77851 0.22148 1.00000
  Tb2 Tb 0.00000 0.22149 0.77852 1.00000
  Tb3 Tb 0.50000 0.06639 0.29824 1.00000
  Tb4 Tb 0.50000 0.93361 0.70176 1.00000
  Tb5 Tb 0.50000 0.29824 0.06639 1.00000
  Tb6 Tb 0.50000 0.70176 0.93361 1.00000
  Tb7 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.69628 0.30372 1.00000
  Cd2 Cd 0.50000 0.30372 0.69628 1.00000
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