Sm2HoTmSb4

Alexandria ALEX

Alex-ID: agm004843387 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Sm2HoTmSb4

Alex-ID

agm004843387

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

243.05

Å³

晶胞参数 a

4.4160

晶胞参数 b

7.6434

晶胞参数 c

7.6385

α 角

109.49

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

Sm2HoTmSb4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-1.1303

eV/atom

校正后总能量

-44.0288

原始总能量

-44.0287

电子结构

间接带隙

0.0000

直接带隙

0.0163

费米能级态密度

1.1024

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ho3TmSb4 HoTm3Sb4 SmSb

计算时间

2023-01-28 21:27:50.582182

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: agm004843387).

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 agm004843387
data_agm004843387
_cell_length_a     4.41596
_cell_length_b     7.64341
_cell_length_c     7.63852
_cell_angle_alpha  109.49084
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.04837
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.24620 0.24161 1.00000
  Sb2 Sb 0.50000 0.75380 0.75839 1.00000
  Sb3 Sb 0.00000 0.25152 0.75754 1.00000
  Sb4 Sb 0.00000 0.74848 0.24246 1.00000

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