La5Y2Tm

Alexandria ALEX

Alex-ID: agm017394697 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

La5Y2Tm

Alex-ID

agm017394697

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,110.55

Å³

晶胞参数 a

7.3911

晶胞参数 b

11.8626

晶胞参数 c

12.6664

α 角

90.00

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

La5Y2Tm

20.00 · 62.5%

8.00 · 25.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0079

eV/atom

形成能

0.0007

eV/atom

校正后总能量

-168.1179

原始总能量

-168.1179

电子结构

间接带隙

0.0000

直接带隙

0.0059

费米能级态密度

39.2749

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

La7Tm LaY2 LaTm2

计算时间

2025-01-25 09:40:27

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: agm017394697).

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 agm017394697
data_agm017394697
_cell_length_a     7.39108
_cell_length_b     11.86257
_cell_length_c     12.66635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1110.55059
_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 0.25218 0.25073 0.33304 1.00000
  La2 La 0.25218 0.74927 0.66696 1.00000
  La3 La 0.74782 0.75073 0.16696 1.00000
  La4 La 0.74782 0.24927 0.83304 1.00000
  La5 La 0.74782 0.74927 0.66696 1.00000
  La6 La 0.74782 0.25073 0.33304 1.00000
  La7 La 0.25218 0.24927 0.83304 1.00000
  La8 La 0.25218 0.75073 0.16696 1.00000
  La9 La 0.50000 0.00191 0.24757 1.00000
  La10 La 0.50000 0.99809 0.75243 1.00000
  La11 La 0.50000 0.50191 0.25243 1.00000
  La12 La 0.50000 0.49809 0.74757 1.00000
  La13 La 0.00000 0.00140 0.24801 1.00000
  La14 La 0.00000 0.99860 0.75199 1.00000
  La15 La 0.00000 0.50140 0.25199 1.00000
  La16 La 0.00000 0.49860 0.74801 1.00000
  La17 La 0.25335 0.00000 0.50000 1.00000
  La18 La 0.74665 0.50000 0.00000 1.00000
  La19 La 0.74665 0.00000 0.50000 1.00000
  La20 La 0.25335 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.25209 0.58252 1.00000
  Y2 Y 0.00000 0.74791 0.41748 1.00000
  Y3 Y 0.00000 0.75209 0.91748 1.00000
  Y4 Y 0.00000 0.24791 0.08252 1.00000
  Y5 Y 0.25150 0.50000 0.50000 1.00000
  Y6 Y 0.74850 0.00000 0.00000 1.00000
  Y7 Y 0.74850 0.50000 0.50000 1.00000
  Y8 Y 0.25150 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.24801 0.08302 1.00000
  Tm2 Tm 0.50000 0.75199 0.91698 1.00000
  Tm3 Tm 0.50000 0.74801 0.41698 1.00000
  Tm4 Tm 0.50000 0.25199 0.58302 1.00000

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