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Ca8Ho4Er

Alexandria ALEX

Alex-ID: agm098093389 · 空间群: Cm (#8)

基础信息

化学式
Ca8Ho4Er
Alex-ID
agm098093389
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
480.98
ų
晶胞参数 a
3.7608
Å
晶胞参数 b
12.6945
Å
晶胞参数 c
10.4074
Å
α 角
101.70
°
β 角
89.99
°
γ 角
81.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ca8Ho4Er
Ca
8.00 · 61.5%
Ho
4.00 · 30.8%
Er
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1294
eV/atom
形成能
0.1283
eV/atom
校正后总能量
-37.2259
eV
原始总能量
-37.2259
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
20.1594
总磁矩
0.0198
μB

其他信息

原型 ID

AB4C8_1227_spg6

分解产物

Ho7Er2 Ca Ho

计算时间

2025-06-20 21:10:02

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: agm098093389).

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 agm098093389
data_agm098093389
_cell_length_a     3.76080
_cell_length_b     12.69445
_cell_length_c     10.40741
_cell_angle_alpha  101.70208
_cell_angle_beta   89.99422
_cell_angle_gamma  81.51662
_cell_volume       480.98092
_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 0.94164 0.73185 0.14473 1.00000
  Ca2 Ca 0.56270 0.49061 0.22154 1.00000
  Ca3 Ca 0.65735 0.30069 0.61703 1.00000
  Ca4 Ca 0.89310 0.82921 0.80846 1.00000
  Ca5 Ca 0.18506 0.24512 0.27966 1.00000
  Ca6 Ca 0.41973 0.77628 0.47070 1.00000
  Ca7 Ca 0.52139 0.57207 0.84637 1.00000
  Ca8 Ca 0.27760 0.05986 0.68336 1.00000
  Ho1 Ho 0.74008 0.13523 0.97662 1.00000
  Ho2 Ho 0.13469 0.34637 0.93907 1.00000
  Ho3 Ho 0.04009 0.53544 0.53172 1.00000
  Ho4 Ho 0.80109 0.01308 0.37649 1.00000
  Er1 Er 0.32549 0.96420 0.10426 1.00000
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