La6AsRu3

Alexandria ALEX

Alex-ID: agm011728186 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

La6AsRu3

Alex-ID

agm011728186

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

543.40

Å³

晶胞参数 a

4.0750

晶胞参数 b

10.9738

晶胞参数 c

12.7002

α 角

73.10

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

La6AsRu3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0815

eV/atom

形成能

-0.4476

eV/atom

校正后总能量

-133.0357

原始总能量

-133.0357

电子结构

间接带隙

0.0000

直接带隙

0.0529

费米能级态密度

15.0647

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C6_2542_spg6

分解产物

La5Ru3 LaAs

计算时间

2024-04-15 09:24:20

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: agm011728186).

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 agm011728186
data_agm011728186
_cell_length_a     4.07504
_cell_length_b     10.97384
_cell_length_c     12.70021
_cell_angle_alpha  73.09653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.40102
_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 0.00000 0.14293 0.70628 1.00000
  La2 La 0.50000 0.50291 0.97302 1.00000
  La3 La 0.00000 0.42617 0.44119 1.00000
  La4 La 0.00000 0.99416 0.48520 1.00000
  La5 La 0.00000 0.77177 0.77065 1.00000
  La6 La 0.50000 0.28249 0.25459 1.00000
  La7 La 0.50000 0.91776 0.94567 1.00000
  La8 La 0.00000 0.18253 0.03522 1.00000
  La9 La 0.50000 0.64447 0.19702 1.00000
  La10 La 0.50000 0.93848 0.24752 1.00000
  La11 La 0.00000 0.46353 0.73051 1.00000
  La12 La 0.50000 0.68396 0.51313 1.00000
  As1 As 0.50000 0.25300 0.84800 1.00000
  As2 As 0.50000 0.19867 0.51240 1.00000
  Ru1 Ru 0.00000 0.69653 0.98892 1.00000
  Ru2 Ru 0.50000 0.95856 0.64988 1.00000
  Ru3 Ru 0.00000 0.89908 0.10818 1.00000
  Ru4 Ru 0.50000 0.37508 0.61937 1.00000
  Ru5 Ru 0.00000 0.43410 0.15594 1.00000
  Ru6 Ru 0.00000 0.73824 0.35534 1.00000

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