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Ba3Zn3Rh2

Alexandria ALEX

Alex-ID: agm005576201 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Ba3Zn3Rh2
Alex-ID
agm005576201
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
861.52
ų
晶胞参数 a
6.2655
Å
晶胞参数 b
8.5694
Å
晶胞参数 c
16.0458
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
Ba3Zn3Rh2
Ba
12.00 · 37.5%
Zn
12.00 · 37.5%
Rh
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0649
eV/atom
形成能
-0.2751
eV/atom
校正后总能量
-106.0266
eV
原始总能量
-106.0266
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
17.2461
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_199_spg62

分解产物

BaZn3Rh BaZn3Rh2 Ba2ZnRh

计算时间

2023-06-06 17:13:14.107478

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: agm005576201).

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 agm005576201
data_agm005576201
_cell_length_a     6.26547
_cell_length_b     8.56938
_cell_length_c     16.04583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       861.51922
_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
  Ba1 Ba 0.11300 0.45348 0.39587 1.00000
  Ba2 Ba 0.61300 0.04652 0.60413 1.00000
  Ba3 Ba 0.88700 0.54652 0.89587 1.00000
  Ba4 Ba 0.38700 0.95348 0.10413 1.00000
  Ba5 Ba 0.88700 0.54652 0.60413 1.00000
  Ba6 Ba 0.38700 0.95348 0.39587 1.00000
  Ba7 Ba 0.11300 0.45348 0.10413 1.00000
  Ba8 Ba 0.61300 0.04652 0.89587 1.00000
  Ba9 Ba 0.60521 0.30066 0.25000 1.00000
  Ba10 Ba 0.10521 0.19934 0.75000 1.00000
  Ba11 Ba 0.39479 0.69934 0.75000 1.00000
  Ba12 Ba 0.89479 0.80066 0.25000 1.00000
  Zn1 Zn 0.06138 0.15068 0.25000 1.00000
  Zn2 Zn 0.56138 0.34932 0.75000 1.00000
  Zn3 Zn 0.93862 0.84932 0.75000 1.00000
  Zn4 Zn 0.43862 0.65068 0.25000 1.00000
  Zn5 Zn 0.61180 0.33591 0.46210 1.00000
  Zn6 Zn 0.11180 0.16409 0.53790 1.00000
  Zn7 Zn 0.38820 0.66409 0.96210 1.00000
  Zn8 Zn 0.88820 0.83591 0.03790 1.00000
  Zn9 Zn 0.38820 0.66409 0.53790 1.00000
  Zn10 Zn 0.88820 0.83591 0.46210 1.00000
  Zn11 Zn 0.61180 0.33591 0.03790 1.00000
  Zn12 Zn 0.11180 0.16409 0.96210 1.00000
  Rh1 Rh 0.87932 0.12122 0.40221 1.00000
  Rh2 Rh 0.37932 0.37878 0.59779 1.00000
  Rh3 Rh 0.12068 0.87878 0.90221 1.00000
  Rh4 Rh 0.62068 0.62122 0.09779 1.00000
  Rh5 Rh 0.12068 0.87878 0.59779 1.00000
  Rh6 Rh 0.62068 0.62122 0.40221 1.00000
  Rh7 Rh 0.87932 0.12122 0.09779 1.00000
  Rh8 Rh 0.37932 0.37878 0.90221 1.00000
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