Sr2SbHPd

Alexandria ALEX

Alex-ID: agm007190887 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Sr2SbHPd

Alex-ID

agm007190887

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

257.54

Å³

晶胞参数 a

4.6093

晶胞参数 b

6.6680

晶胞参数 c

8.8043

α 角

72.13

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

Sr2SbHPd

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8424

eV/atom

校正后总能量

-40.2917

原始总能量

-40.2917

电子结构

间接带隙

0.2889

直接带隙

0.4766

费米能级态密度

0.2326

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_119_spg11

分解产物

Sr2SbHPd

计算时间

2024-03-17 00:25:39.598190

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: agm007190887).

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 agm007190887
data_agm007190887
_cell_length_a     4.60933
_cell_length_b     6.66798
_cell_length_c     8.80432
_cell_angle_alpha  72.12851
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.54284
_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
  Sr1 Sr 0.25000 0.27485 0.91024 1.00000
  Sr2 Sr 0.25000 0.25356 0.46049 1.00000
  Sr3 Sr 0.75000 0.72515 0.08976 1.00000
  Sr4 Sr 0.75000 0.74644 0.53951 1.00000
  Sb1 Sb 0.75000 0.17365 0.20355 1.00000
  Sb2 Sb 0.25000 0.82635 0.79645 1.00000
  H1 H 0.75000 0.35299 0.64283 1.00000
  H2 H 0.25000 0.64701 0.35717 1.00000
  Pd1 Pd 0.75000 0.08599 0.72880 1.00000
  Pd2 Pd 0.25000 0.91401 0.27120 1.00000

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