La5Tm5Th2

Alexandria ALEX

Alex-ID: agm005667534 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La5Tm5Th2

Alex-ID

agm005667534

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

404.25

Å³

晶胞参数 a

5.8138

晶胞参数 b

8.7513

晶胞参数 c

9.5101

α 角

103.17

β 角

72.20

γ 角

70.60

组成

元素组成（原子分数）

组成信息

化学式

La5Tm5Th2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1267

eV/atom

形成能

0.1163

eV/atom

校正后总能量

-60.4438

原始总能量

-60.4438

电子结构

间接带隙

0.0000

直接带隙

0.0108

费米能级态密度

18.6142

总磁矩

-0.0009

μB

其他信息

原型 ID

A2B5C5_15_spg12

分解产物

La7Tm Tm2Th LaTm2

计算时间

2023-06-19 03:27:03.206886

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: agm005667534).

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 agm005667534
data_agm005667534
_cell_length_a     5.81385
_cell_length_b     8.75126
_cell_length_c     9.51009
_cell_angle_alpha  103.17459
_cell_angle_beta   72.20169
_cell_angle_gamma  70.59932
_cell_volume       404.24622
_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 0.66213 0.24920 0.42654 1.00000
  La2 La 0.01683 0.25065 0.71569 1.00000
  La3 La 0.98317 0.74935 0.28431 1.00000
  La4 La 0.33787 0.75080 0.57346 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.69669 0.72359 0.88302 1.00000
  Tm3 Tm 0.36628 0.97842 0.28902 1.00000
  Tm4 Tm 0.63372 0.02158 0.71098 1.00000
  Tm5 Tm 0.30331 0.27641 0.11698 1.00000
  Th1 Th 0.31902 0.49512 0.86684 1.00000
  Th2 Th 0.68098 0.50488 0.13316 1.00000

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