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ErMgCd17

Alexandria ALEX

Alex-ID: agm005756528 · 空间群: R3m (#160)

基础信息

化学式
ErMgCd17
Alex-ID
agm005756528
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
445.86
ų
晶胞参数 a
7.7549
Å
晶胞参数 b
7.7549
Å
晶胞参数 c
7.7549
Å
α 角
79.60
°
β 角
79.60
°
γ 角
79.60
°

组成

元素组成(原子分数)
组成信息
化学式
ErMgCd17
Er
1.00 · 5.3%
Mg
1.00 · 5.3%
Cd
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.0578
eV/atom
形成能
-0.0137
eV/atom
校正后总能量
-22.1191
eV
原始总能量
-22.1190
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.5352
总磁矩
0.0000
μB

其他信息

原型 ID

ABC17_0_spg160

分解产物

ErCd6 MgCd3 Cd

计算时间

2023-07-11 19:02:50.722131

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: agm005756528).

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 agm005756528
data_agm005756528
_cell_length_a     7.75492
_cell_length_b     7.75492
_cell_length_c     7.75492
_cell_angle_alpha  79.59816
_cell_angle_beta   79.59815
_cell_angle_gamma  79.59815
_cell_volume       445.86050
_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
  Er1 Er 0.32517 0.32517 0.32517 1.00000
  Mg1 Mg 0.61702 0.61702 0.61702 1.00000
  Cd1 Cd 0.31188 0.00016 0.69499 1.00000
  Cd2 Cd 0.69499 0.31188 0.00016 1.00000
  Cd3 Cd 0.00016 0.69499 0.31188 1.00000
  Cd4 Cd 0.31188 0.69499 0.00016 1.00000
  Cd5 Cd 0.00016 0.31188 0.69499 1.00000
  Cd6 Cd 0.69499 0.00016 0.31188 1.00000
  Cd7 Cd 0.34655 0.88810 0.34655 1.00000
  Cd8 Cd 0.34655 0.34655 0.88810 1.00000
  Cd9 Cd 0.88810 0.34655 0.34655 1.00000
  Cd10 Cd 0.61505 0.21223 0.61505 1.00000
  Cd11 Cd 0.61505 0.61505 0.21223 1.00000
  Cd12 Cd 0.21223 0.61505 0.61505 1.00000
  Cd13 Cd 0.97222 0.54019 0.97222 1.00000
  Cd14 Cd 0.97222 0.97222 0.54019 1.00000
  Cd15 Cd 0.54019 0.97222 0.97222 1.00000
  Cd16 Cd 0.92551 0.92551 0.92551 1.00000
  Cd17 Cd 0.11005 0.11005 0.11005 1.00000
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