Ho2Sn2IrPt

Alexandria ALEX

Alex-ID: agm049508317 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

Ho2Sn2IrPt

Alex-ID

agm049508317

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

259.20

Å³

晶胞参数 a

4.5472

晶胞参数 b

7.0643

晶胞参数 c

8.0693

α 角

90.00

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

Ho2Sn2IrPt

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0542

eV/atom

形成能

-0.9385

eV/atom

校正后总能量

-75.4859

原始总能量

-75.4859

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.0365

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2_301_spg26

分解产物

Ho3Sn3Ir2Pt Ho3Sn3IrPt2

计算时间

2025-02-13 09:12:12

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: agm049508317).

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 agm049508317
data_agm049508317
_cell_length_a     4.54716
_cell_length_b     7.06428
_cell_length_c     8.06929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.20500
_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 0.51683 0.43948 1.00000
  Ho2 Ho 0.50000 0.01683 0.56052 1.00000
  Ho3 Ho 0.00000 0.48864 0.05692 1.00000
  Ho4 Ho 0.00000 0.98864 0.94308 1.00000
  Sn1 Sn 0.50000 0.16906 0.16923 1.00000
  Sn2 Sn 0.50000 0.66906 0.83077 1.00000
  Sn3 Sn 0.00000 0.82724 0.32665 1.00000
  Sn4 Sn 0.00000 0.32724 0.67335 1.00000
  Ir1 Ir 0.50000 0.76771 0.15455 1.00000
  Ir2 Ir 0.50000 0.26771 0.84545 1.00000
  Pt1 Pt 0.00000 0.22855 0.34698 1.00000
  Pt2 Pt 0.00000 0.72855 0.65302 1.00000

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