HoTh3(NiGe)4

Alexandria ALEX

Alex-ID: agm020707229 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

HoTh3(NiGe)4

Alex-ID

agm020707229

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

237.53

Å³

晶胞参数 a

7.2339

晶胞参数 b

4.2034

晶胞参数 c

7.8118

α 角

90.00

β 角

90.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

HoTh3(NiGe)4

1.00 · 8.3%

3.00 · 25.0%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0106

eV/atom

形成能

-0.7767

eV/atom

校正后总能量

-77.7713

原始总能量

-77.7713

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9482

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D4_8_spg6

分解产物

ThNiGe HoNiGe

计算时间

2025-01-22 21:20:13

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: agm020707229).

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

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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 agm020707229
data_agm020707229
_cell_length_a     7.23392
_cell_length_b     4.20339
_cell_length_c     7.81179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00952
_cell_angle_gamma  90.00000
_cell_volume       237.53308
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.66742 0.00000 0.75544 1.00000
  Ni2 Ni 0.33258 0.00000 0.24456 1.00000
  Ni3 Ni 0.82839 0.50000 0.24439 1.00000
  Ni4 Ni 0.17161 0.50000 0.75561 1.00000
  Ge1 Ge 0.33036 0.00000 0.74865 1.00000
  Ge2 Ge 0.66964 0.00000 0.25135 1.00000
  Ge3 Ge 0.16079 0.50000 0.24181 1.00000
  Ge4 Ge 0.83921 0.50000 0.75819 1.00000

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