Ho2ErPuS4

Alexandria ALEX

Alex-ID: agm004831475 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Ho2ErPuS4

Alex-ID

agm004831475

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

167.19

Å³

晶胞参数 a

3.8820

晶胞参数 b

6.7544

晶胞参数 c

6.7523

α 角

109.21

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

Ho2ErPuS4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-2.2739

eV/atom

校正后总能量

-62.7525

原始总能量

-60.0986

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

7.1358

总磁矩

5.8091

μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ho2Er3PuS6 HoErPuS3 Ho5PuS6

计算时间

2023-01-30 17:33:37.655928

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: agm004831475).

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 agm004831475
data_agm004831475
_cell_length_a     3.88198
_cell_length_b     6.75440
_cell_length_c     6.75229
_cell_angle_alpha  109.21283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.18702
_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 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.24679 0.25075 1.00000
  S2 S 0.50000 0.75321 0.74925 1.00000
  S3 S 0.00000 0.24571 0.74691 1.00000
  S4 S 0.00000 0.75429 0.25309 1.00000

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