BaLa3Ru

Alexandria ALEX

Alex-ID: agm003136397 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

BaLa3Ru

Alex-ID

agm003136397

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

369.93

Å³

晶胞参数 a

7.3307

晶胞参数 b

7.3882

晶胞参数 c

9.8921

α 角

90.00

β 角

136.33

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaLa3Ru

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.1297

eV/atom

形成能

-0.0710

eV/atom

校正后总能量

-52.6714

原始总能量

-52.6714

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.7785

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1179_spg11

分解产物

La4Ru La7Ru3 Ba

计算时间

2016-05-31 10:21:05

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: agm003136397).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003136397
data_agm003136397
_cell_length_a     7.33074
_cell_length_b     7.38819
_cell_length_c     9.89209
_cell_angle_alpha  90.00000
_cell_angle_beta   136.33267
_cell_angle_gamma  90.00000
_cell_volume       369.92942
_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
  Ru1 Ru 0.07504 0.25000 0.15461 1.00000
  Ru2 Ru 0.92496 0.75000 0.84539 1.00000
  Ba1 Ba 0.72526 0.25000 0.60122 1.00000
  Ba2 Ba 0.27474 0.75000 0.39878 1.00000
  La1 La 0.67374 0.49669 0.91775 1.00000
  La2 La 0.32626 0.50331 0.08225 1.00000
  La3 La 0.67374 0.00331 0.91775 1.00000
  La4 La 0.32626 0.99669 0.08225 1.00000
  La5 La 0.00442 0.25000 0.38426 1.00000
  La6 La 0.99558 0.75000 0.61574 1.00000

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