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BaSr3Ir

Alexandria ALEX

Alex-ID: agm003147261 · 空间群: Cmc2_1 (#36)

基础信息

化学式
BaSr3Ir
Alex-ID
agm003147261
元素数
3
位点数
10
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
460.51
ų
晶胞参数 a
7.1135
Å
晶胞参数 b
8.6818
Å
晶胞参数 c
8.5726
Å
α 角
119.56
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
BaSr3Ir
Sr
6.00 · 60.0%
Ir
2.00 · 20.0%
Ba
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.1579
eV/atom
校正后总能量
-33.2833
eV
原始总能量
-33.2833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
9.2055
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_568_spg36

分解产物

Ba6Ir SrIr Sr4Ir

计算时间

2016-03-11 06:44:29

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: agm003147261).

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 agm003147261
data_agm003147261
_cell_length_a     7.11350
_cell_length_b     8.68178
_cell_length_c     8.57257
_cell_angle_alpha  119.56046
_cell_angle_beta   90.00063
_cell_angle_gamma  89.99332
_cell_volume       460.51135
_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 0.90706 0.79011 0.37490 1.00000
  Sr2 Sr 0.40740 0.09259 0.02631 1.00000
  Sr3 Sr 0.40712 0.09261 0.52002 1.00000
  Sr4 Sr 0.43351 0.61976 0.53700 1.00000
  Sr5 Sr 0.90734 0.79013 0.86872 1.00000
  Sr6 Sr 0.93362 0.26308 0.35804 1.00000
  Ir1 Ir 0.65659 0.94568 0.69962 1.00000
  Ir2 Ir 0.15660 0.93704 0.19534 1.00000
  Ba1 Ba 0.88288 0.26754 0.86031 1.00000
  Ba2 Ba 0.38277 0.61503 0.03461 1.00000
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