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Sr4Ge9Ir13

Alexandria ALEX

Alex-ID: agm008596037 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Sr4Ge9Ir13
Alex-ID
agm008596037
元素数
3
位点数
52
空间群
Pmmn (#59)
晶系
orthorhombic
体积
923.02
ų
晶胞参数 a
4.0814
Å
晶胞参数 b
11.4544
Å
晶胞参数 c
19.7437
Å
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
Sr4Ge9Ir13
Sr
8.00 · 15.4%
Ge
18.00 · 34.6%
Ir
26.00 · 50.0%

能量与稳定性

凸包上方能量
0.0177
eV/atom
形成能
-0.5026
eV/atom
校正后总能量
-353.1471
eV
原始总能量
-353.1471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.3402
总磁矩
0.0000
μB

其他信息

原型 ID

A4B9C13_0_spg59

分解产物

GeIr Sr(GeIr)2 Ir

计算时间

2025-03-04 22:46:07

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: agm008596037).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm008596037
data_agm008596037
_cell_length_a     4.08139
_cell_length_b     11.45441
_cell_length_c     19.74372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       923.01732
_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 0.00000 0.50000 0.52197 1.00000
  Sr2 Sr 0.50000 0.00000 0.47803 1.00000
  Sr3 Sr 0.50000 0.18701 0.29313 1.00000
  Sr4 Sr 0.00000 0.31299 0.70687 1.00000
  Sr5 Sr 0.00000 0.68701 0.70687 1.00000
  Sr6 Sr 0.50000 0.81299 0.29313 1.00000
  Sr7 Sr 0.50000 0.50000 0.98010 1.00000
  Sr8 Sr 0.00000 0.00000 0.01990 1.00000
  Ge1 Ge 0.00000 0.19009 0.41950 1.00000
  Ge2 Ge 0.50000 0.00000 0.89860 1.00000
  Ge3 Ge 0.00000 0.50000 0.10140 1.00000
  Ge4 Ge 0.00000 0.00000 0.60466 1.00000
  Ge5 Ge 0.50000 0.50000 0.39534 1.00000
  Ge6 Ge 0.50000 0.81475 0.08551 1.00000
  Ge7 Ge 0.00000 0.68525 0.91449 1.00000
  Ge8 Ge 0.00000 0.31475 0.91449 1.00000
  Ge9 Ge 0.50000 0.30991 0.58050 1.00000
  Ge10 Ge 0.50000 0.69009 0.58050 1.00000
  Ge11 Ge 0.00000 0.80991 0.41950 1.00000
  Ge12 Ge 0.50000 0.50000 0.77047 1.00000
  Ge13 Ge 0.50000 0.18525 0.08551 1.00000
  Ge14 Ge 0.00000 0.00000 0.22953 1.00000
  Ge15 Ge 0.00000 0.37138 0.23027 1.00000
  Ge16 Ge 0.00000 0.62862 0.23027 1.00000
  Ge17 Ge 0.50000 0.87138 0.76973 1.00000
  Ge18 Ge 0.50000 0.12862 0.76973 1.00000
  Ir1 Ir 0.00000 0.19882 0.54659 1.00000
  Ir2 Ir 0.00000 0.69359 0.03971 1.00000
  Ir3 Ir 0.00000 0.30641 0.03971 1.00000
  Ir4 Ir 0.50000 0.19359 0.96029 1.00000
  Ir5 Ir 0.00000 0.87446 0.85477 1.00000
  Ir6 Ir 0.50000 0.62554 0.14523 1.00000
  Ir7 Ir 0.50000 0.37446 0.14523 1.00000
  Ir8 Ir 0.00000 0.12554 0.85477 1.00000
  Ir9 Ir 0.50000 0.30118 0.45341 1.00000
  Ir10 Ir 0.50000 0.69882 0.45341 1.00000
  Ir11 Ir 0.00000 0.80118 0.54659 1.00000
  Ir12 Ir 0.00000 0.50000 0.84396 1.00000
  Ir13 Ir 0.50000 0.00000 0.15604 1.00000
  Ir14 Ir 0.50000 0.50000 0.64415 1.00000
  Ir15 Ir 0.00000 0.00000 0.35585 1.00000
  Ir16 Ir 0.50000 0.50000 0.27048 1.00000
  Ir17 Ir 0.00000 0.00000 0.72952 1.00000
  Ir18 Ir 0.00000 0.18338 0.16190 1.00000
  Ir19 Ir 0.50000 0.31662 0.83810 1.00000
  Ir20 Ir 0.50000 0.68338 0.83810 1.00000
  Ir21 Ir 0.00000 0.81662 0.16190 1.00000
  Ir22 Ir 0.50000 0.12102 0.64171 1.00000
  Ir23 Ir 0.00000 0.37898 0.35829 1.00000
  Ir24 Ir 0.00000 0.62102 0.35829 1.00000
  Ir25 Ir 0.50000 0.87898 0.64171 1.00000
  Ir26 Ir 0.50000 0.80641 0.96029 1.00000
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