导航

HEAS Data Platform · 材料科学计算数据库

CaEr5Mg6

Alexandria ALEX

Alex-ID: agm006113852 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CaEr5Mg6
Alex-ID
agm006113852
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
328.23
ų
晶胞参数 a
5.3915
Å
晶胞参数 b
7.5222
Å
晶胞参数 c
8.5442
Å
α 角
90.00
°
β 角
71.30
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaEr5Mg6
Ca
1.00 · 8.3%
Mg
6.00 · 50.0%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.0576
eV/atom
校正后总能量
-35.0750
eV
原始总能量
-35.0750
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
15.7049
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Er3Mg2 ErMg CaMg2

计算时间

2023-09-17 16:13:16.255637

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: agm006113852).

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 agm006113852
data_agm006113852
_cell_length_a     5.39151
_cell_length_b     7.52223
_cell_length_c     8.54423
_cell_angle_alpha  90.00034
_cell_angle_beta   71.30324
_cell_angle_gamma  90.00215
_cell_volume       328.23494
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.83302 0.74631 0.33635 1.00000
  Mg2 Mg 0.83302 0.25369 0.33636 1.00000
  Mg3 Mg 0.50000 0.25460 0.00001 1.00000
  Mg4 Mg 0.50000 0.74540 0.99999 1.00000
  Mg5 Mg 0.16698 0.74631 0.66364 1.00000
  Mg6 Mg 0.16698 0.25369 0.66365 1.00000
  Er1 Er 0.66470 0.50000 0.66866 1.00000
  Er2 Er 0.33105 0.00000 0.33923 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66895 1.00000 0.66077 1.00000
  Er5 Er 0.33530 0.50000 0.33134 1.00000
获取直接链接