CaSm2HoIn4

Alexandria ALEX

Alex-ID: agm020277853 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

CaSm2HoIn4

Alex-ID

agm020277853

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

221.92

Å³

晶胞参数 a

9.3560

晶胞参数 b

9.3560

晶胞参数 c

9.3560

α 角

33.48

β 角

33.48

γ 角

33.48

组成

元素组成（原子分数）

组成信息

化学式

CaSm2HoIn4

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

0.0159

eV/atom

形成能

-0.4477

eV/atom

校正后总能量

-30.6876

原始总能量

-30.6876

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.2618

总磁矩

0.0001

μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Sm3HoIn4 Ca2SmIn3 SmHoIn2

计算时间

2025-06-30 20:11:31

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: agm020277853).

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 agm020277853
data_agm020277853
_cell_length_a     9.35596
_cell_length_b     9.35596
_cell_length_c     9.35596
_cell_angle_alpha  33.47664
_cell_angle_beta   33.47664
_cell_angle_gamma  33.47664
_cell_volume       221.91891
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25215 0.25215 0.25215 1.00000
  Sm2 Sm 0.74785 0.74785 0.74785 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  In1 In 0.87348 0.87348 0.87348 1.00000
  In2 In 0.62309 0.62309 0.62309 1.00000
  In3 In 0.12652 0.12652 0.12652 1.00000
  In4 In 0.37691 0.37691 0.37691 1.00000

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