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BaNa2RhF8

Alexandria ALEX

Alex-ID: agm004882166 · 空间群: P2/m (#10)

基础信息

化学式
BaNa2RhF8
Alex-ID
agm004882166
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
193.33
ų
晶胞参数 a
4.5596
Å
晶胞参数 b
5.5487
Å
晶胞参数 c
7.6427
Å
α 角
89.90
°
β 角
89.94
°
γ 角
90.91
°

组成

元素组成(原子分数)
组成信息
化学式
BaNa2RhF8
Ba
1.00 · 8.3%
Na
2.00 · 16.7%
Rh
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0759
eV/atom
形成能
-2.8117
eV/atom
校正后总能量
-57.0169
eV
原始总能量
-57.0169
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
8.8800
总磁矩
1.0309
μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

Na2RhF6 BaF2

计算时间

2022-12-21 13:33:00.939669

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: agm004882166).

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 agm004882166
data_agm004882166
_cell_length_a     4.55956
_cell_length_b     5.54868
_cell_length_c     7.64266
_cell_angle_alpha  89.89884
_cell_angle_beta   89.93969
_cell_angle_gamma  90.91265
_cell_volume       193.33107
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.49931 0.49941 0.74816 1.00000
  Na2 Na 0.50069 0.50059 0.25184 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.14382 0.78985 0.18856 1.00000
  F2 F 0.66694 0.78116 0.00009 1.00000
  F3 F 0.85523 0.20961 0.18813 1.00000
  F4 F 0.85618 0.21015 0.81144 1.00000
  F5 F 0.33306 0.21884 0.99991 1.00000
  F6 F 0.14477 0.79039 0.81187 1.00000
  F7 F 0.52391 0.74148 0.50006 1.00000
  F8 F 0.47609 0.25852 0.49994 1.00000
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