La12YCo7

Alexandria ALEX

Alex-ID: agm005805574 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

La12YCo7

Alex-ID

agm005805574

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

579.11

Å³

晶胞参数 a

8.8887

晶胞参数 b

8.8888

晶胞参数 c

8.8887

α 角

107.36

β 角

107.36

γ 角

107.36

组成

元素组成（原子分数）

组成信息

化学式

La12YCo7

12.00 · 60.0%

1.00 · 5.0%

7.00 · 35.0%

能量与稳定性

凸包上方能量

0.0353

eV/atom

形成能

-0.0908

eV/atom

校正后总能量

-117.2747

原始总能量

-117.2747

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.3588

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_72_spg148

分解产物

La7Co3 LaYCo4 Y3Co4

计算时间

2023-07-15 18:36:44.186645

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: agm005805574).

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 agm005805574
data_agm005805574
_cell_length_a     8.88875
_cell_length_b     8.88875
_cell_length_c     8.88875
_cell_angle_alpha  107.35591
_cell_angle_beta   107.35590
_cell_angle_gamma  107.35592
_cell_volume       579.10911
_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 0.92421 0.31506 0.77910 1.00000
  La2 La 0.68494 0.22090 0.07579 1.00000
  La3 La 0.44876 0.15542 0.37451 1.00000
  La4 La 0.84458 0.62549 0.55124 1.00000
  La5 La 0.22090 0.07579 0.68494 1.00000
  La6 La 0.62549 0.55124 0.84458 1.00000
  La7 La 0.37451 0.44876 0.15542 1.00000
  La8 La 0.77910 0.92421 0.31506 1.00000
  La9 La 0.15542 0.37451 0.44876 1.00000
  La10 La 0.55124 0.84458 0.62549 1.00000
  La11 La 0.31506 0.77910 0.92421 1.00000
  La12 La 0.07579 0.68494 0.22090 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.97804 0.64341 0.87458 1.00000
  Co2 Co 0.35659 0.12542 0.02196 1.00000
  Co3 Co 0.12542 0.02196 0.35659 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.87458 0.97804 0.64341 1.00000
  Co6 Co 0.64341 0.87458 0.97804 1.00000
  Co7 Co 0.02196 0.35659 0.12542 1.00000

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