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Ba6LiRhAu

Alexandria ALEX

Alex-ID: agm005099643 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
Ba6LiRhAu
Alex-ID
agm005099643
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
454.65
ų
晶胞参数 a
8.2138
Å
晶胞参数 b
8.2138
Å
晶胞参数 c
7.7816
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6LiRhAu
Ba
6.00 · 66.7%
Li
1.00 · 11.1%
Rh
1.00 · 11.1%
Au
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0562
eV/atom
形成能
-0.2263
eV/atom
校正后总能量
-26.1158
eV
原始总能量
-26.1158
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
6.4007
总磁矩
-0.0004
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Ba6RhAu Li3Au Ba6Rh

计算时间

2022-12-16 20:10:19.666790

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: agm005099643).

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 agm005099643
data_agm005099643
_cell_length_a     8.21378
_cell_length_b     8.21384
_cell_length_c     7.78161
_cell_angle_alpha  90.00040
_cell_angle_beta   89.99975
_cell_angle_gamma  59.99710
_cell_volume       454.64974
_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 0.01766 0.34898 0.27133 1.00000
  Ba2 Ba 0.34895 0.01769 0.72865 1.00000
  Ba3 Ba 0.63331 0.34901 0.72865 1.00000
  Ba4 Ba 0.01759 0.63338 0.72865 1.00000
  Ba5 Ba 0.34898 0.63334 0.27134 1.00000
  Ba6 Ba 0.63335 0.01763 0.27133 1.00000
  Li1 Li 0.99998 0.00001 0.99999 1.00000
  Rh1 Rh 0.33330 0.33335 0.49999 1.00000
  Au1 Au 0.66663 0.66666 0.49999 1.00000
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