PrHo2TmSb4

Alexandria ALEX

Alex-ID: agm004843554 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

PrHo2TmSb4

Alex-ID

agm004843554

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

242.69

Å³

晶胞参数 a

6.2394

晶胞参数 b

6.2394

晶胞参数 c

7.6371

α 角

114.11

β 角

114.11

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

PrHo2TmSb4

1.00 · 12.5%

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0179

eV/atom

形成能

-1.1070

eV/atom

校正后总能量

-43.7584

原始总能量

-43.7584

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

1.2230

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_35_spg8

分解产物

Ho3TmSb4 HoTm3Sb4 PrSb

计算时间

2023-01-28 20:50:28.622406

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: agm004843554).

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 agm004843554
data_agm004843554
_cell_length_a     6.23938
_cell_length_b     6.23939
_cell_length_c     7.63712
_cell_angle_alpha  114.10674
_cell_angle_beta   114.10674
_cell_angle_gamma  90.00809
_cell_volume       242.68984
_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
  Pr1 Pr 0.93736 0.93736 0.00000 1.00000
  Ho1 Ho 0.18701 0.68700 0.50000 1.00000
  Ho2 Ho 0.68700 0.18700 0.50000 1.00000
  Tm1 Tm 0.43733 0.43733 1.00000 1.00000
  Sb1 Sb 0.93729 0.43736 0.00000 1.00000
  Sb2 Sb 0.43736 0.93729 0.00000 1.00000
  Sb3 Sb 0.19230 0.19230 0.51063 1.00000
  Sb4 Sb 0.68168 0.68168 0.48937 1.00000

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