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La6BiRu3

Alexandria ALEX

Alex-ID: agm011726348 · 空间群: P1 (#1)

基础信息

化学式
La6BiRu3
Alex-ID
agm011726348
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
577.97
ų
晶胞参数 a
4.2678
Å
晶胞参数 b
9.5081
Å
晶胞参数 c
15.0702
Å
α 角
103.85
°
β 角
89.60
°
γ 角
102.94
°

组成

元素组成(原子分数)
组成信息
化学式
La6BiRu3
La
12.00 · 60.0%
Bi
2.00 · 10.0%
Ru
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0791
eV/atom
形成能
-0.3674
eV/atom
校正后总能量
-129.8935
eV
原始总能量
-129.8935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0336
eV
费米能级态密度
16.0125
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_2577_spg1

分解产物

La3BiRu La5Ru3 La5(BiRu)2

计算时间

2024-04-17 03:13:29.132162

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: agm011726348).

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 agm011726348
data_agm011726348
_cell_length_a     4.26781
_cell_length_b     9.50806
_cell_length_c     15.07020
_cell_angle_alpha  103.84915
_cell_angle_beta   89.60408
_cell_angle_gamma  102.93729
_cell_volume       577.97371
_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
  La1 La 0.24367 0.95664 0.79562 1.00000
  La2 La 0.50658 0.44660 0.39251 1.00000
  La3 La 0.44300 0.31661 0.61938 1.00000
  La4 La 0.25762 0.92856 0.07581 1.00000
  La5 La 0.61755 0.65484 0.88006 1.00000
  La6 La 0.85056 0.13207 0.40844 1.00000
  La7 La 0.93372 0.28934 0.18283 1.00000
  La8 La 0.18501 0.80640 0.44691 1.00000
  La9 La 0.42343 0.25666 0.99050 1.00000
  La10 La 0.94409 0.31816 0.81487 1.00000
  La11 La 0.63796 0.69885 0.21354 1.00000
  La12 La 0.60977 0.67332 0.62922 1.00000
  Bi1 Bi 0.06563 0.54820 0.03448 1.00000
  Bi2 Bi 0.79214 0.02426 0.61460 1.00000
  Ru1 Ru 0.24431 0.91403 0.32008 1.00000
  Ru2 Ru 0.02499 0.48751 0.52612 1.00000
  Ru3 Ru 0.82863 0.02605 0.92428 1.00000
  Ru4 Ru 0.04644 0.52852 0.73754 1.00000
  Ru5 Ru 0.77842 0.97646 0.21510 1.00000
  Ru6 Ru 0.38383 0.19039 0.26943 1.00000
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