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La4Y8Tm3

Alexandria ALEX

Alex-ID: agm005705331 · 空间群: R-3m (#166)

基础信息

化学式
La4Y8Tm3
Alex-ID
agm005705331
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
508.73
ų
晶胞参数 a
7.0153
Å
晶胞参数 b
7.0153
Å
晶胞参数 c
12.6046
Å
α 角
73.84
°
β 角
73.84
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
La4Y8Tm3
La
4.00 · 26.7%
Y
8.00 · 53.3%
Tm
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1263
eV/atom
形成能
0.1142
eV/atom
校正后总能量
-83.1157
eV
原始总能量
-83.1157
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
24.3085
总磁矩
-0.0015
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

LaY2 YTm2 LaTm2

计算时间

2023-06-29 19:43:33.763472

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: agm005705331).

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 agm005705331
data_agm005705331
_cell_length_a     7.01530
_cell_length_b     7.01530
_cell_length_c     12.60455
_cell_angle_alpha  73.84203
_cell_angle_beta   73.84203
_cell_angle_gamma  59.99999
_cell_volume       508.72597
_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 0.00000 0.00000 1.00000
  La2 La 0.33592 0.33592 0.99225 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.66408 0.66408 0.00775 1.00000
  Y1 Y 0.24375 0.24375 0.26876 1.00000
  Y2 Y 0.24596 0.74963 0.25478 1.00000
  Y3 Y 0.74963 0.74963 0.25478 1.00000
  Y4 Y 0.74963 0.24596 0.25478 1.00000
  Y5 Y 0.75625 0.75625 0.73124 1.00000
  Y6 Y 0.75404 0.25037 0.74522 1.00000
  Y7 Y 0.25037 0.25037 0.74522 1.00000
  Y8 Y 0.25037 0.75404 0.74522 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
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