Sm(HoGe)4

Alexandria ALEX

Alex-ID: agm014246149 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

Sm(HoGe)4

Alex-ID

agm014246149

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

870.33

Å³

晶胞参数 a

7.6362

晶胞参数 b

7.7504

晶胞参数 c

14.7057

α 角

90.00

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

Sm(HoGe)4

4.00 · 11.1%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0030

eV/atom

形成能

-0.8649

eV/atom

校正后总能量

-197.1633

原始总能量

-197.1633

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.8261

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_968_spg19

分解产物

Ho4Ge3 Sm2Ho3Ge4 HoGe

计算时间

2025-01-20 20:58:20

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: agm014246149).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm014246149
data_agm014246149
_cell_length_a     7.63621
_cell_length_b     7.75035
_cell_length_c     14.70572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       870.33271
_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
  Sm1 Sm 0.26844 0.32078 0.15143 1.00000
  Sm2 Sm 0.76844 0.17922 0.84857 1.00000
  Sm3 Sm 0.23156 0.67922 0.65143 1.00000
  Sm4 Sm 0.73156 0.82078 0.34857 1.00000
  Ho1 Ho 0.95688 0.50151 0.00020 1.00000
  Ho2 Ho 0.45688 0.99849 0.99980 1.00000
  Ho3 Ho 0.54312 0.49849 0.50020 1.00000
  Ho4 Ho 0.04312 0.00151 0.49980 1.00000
  Ho5 Ho 0.88025 0.33859 0.63172 1.00000
  Ho6 Ho 0.38025 0.16141 0.36828 1.00000
  Ho7 Ho 0.61975 0.66141 0.13172 1.00000
  Ho8 Ho 0.11975 0.83859 0.86828 1.00000
  Ho9 Ho 0.62097 0.66129 0.86840 1.00000
  Ho10 Ho 0.12097 0.83871 0.13160 1.00000
  Ho11 Ho 0.87903 0.33871 0.36840 1.00000
  Ho12 Ho 0.37903 0.16129 0.63160 1.00000
  Ho13 Ho 0.22851 0.67743 0.35125 1.00000
  Ho14 Ho 0.72851 0.82257 0.64875 1.00000
  Ho15 Ho 0.27149 0.32257 0.85125 1.00000
  Ho16 Ho 0.77149 0.17743 0.14875 1.00000
  Ge1 Ge 0.03650 0.03394 0.70499 1.00000
  Ge2 Ge 0.53650 0.46606 0.29501 1.00000
  Ge3 Ge 0.46350 0.96606 0.20499 1.00000
  Ge4 Ge 0.96350 0.53394 0.79501 1.00000
  Ge5 Ge 0.46061 0.96124 0.79234 1.00000
  Ge6 Ge 0.96061 0.53876 0.20766 1.00000
  Ge7 Ge 0.03939 0.03876 0.29234 1.00000
  Ge8 Ge 0.53939 0.46124 0.70766 1.00000
  Ge9 Ge 0.07593 0.13715 0.99924 1.00000
  Ge10 Ge 0.57593 0.36285 0.00076 1.00000
  Ge11 Ge 0.42407 0.86285 0.49924 1.00000
  Ge12 Ge 0.92407 0.63715 0.50076 1.00000
  Ge13 Ge 0.32389 0.61920 0.99957 1.00000
  Ge14 Ge 0.82389 0.88080 0.00043 1.00000
  Ge15 Ge 0.17611 0.38080 0.49957 1.00000
  Ge16 Ge 0.67611 0.11920 0.50043 1.00000

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