La6Tm4Th

Alexandria ALEX

Alex-ID: agm006089342 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

La6Tm4Th

Alex-ID

agm006089342

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

759.48

Å³

晶胞参数 a

5.8772

晶胞参数 b

5.7364

晶胞参数 c

26.2308

α 角

90.00

β 角

90.00

γ 角

120.82

组成

元素组成（原子分数）

组成信息

化学式

La6Tm4Th

12.00 · 54.5%

8.00 · 36.4%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1311

eV/atom

形成能

0.1236

eV/atom

校正后总能量

-107.0261

原始总能量

-107.0261

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

36.4426

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C6_271_spg63

分解产物

La7Tm Tm2Th LaTm2

计算时间

2023-10-17 07:13:14

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: agm006089342).

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 agm006089342
data_agm006089342
_cell_length_a     5.87715
_cell_length_b     5.73635
_cell_length_c     26.23079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.81532
_cell_volume       759.48232
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.13879 0.27758 0.31926 1.00000
  La4 La 0.86121 0.72242 0.68074 1.00000
  La5 La 0.86121 0.72242 0.81926 1.00000
  La6 La 0.13879 0.27758 0.18074 1.00000
  La7 La 0.81469 0.62939 0.40377 1.00000
  La8 La 0.18531 0.37061 0.59623 1.00000
  La9 La 0.18531 0.37061 0.90377 1.00000
  La10 La 0.81469 0.62939 0.09623 1.00000
  La11 La 0.46468 0.92935 0.25000 1.00000
  La12 La 0.53532 0.07065 0.75000 1.00000
  Tm1 Tm 0.84207 0.68414 0.54495 1.00000
  Tm2 Tm 0.47467 0.94933 0.12547 1.00000
  Tm3 Tm 0.15793 0.31586 0.45505 1.00000
  Tm4 Tm 0.52533 0.05067 0.87453 1.00000
  Tm5 Tm 0.84207 0.68414 0.95505 1.00000
  Tm6 Tm 0.15793 0.31586 0.04495 1.00000
  Tm7 Tm 0.52533 0.05067 0.62547 1.00000
  Tm8 Tm 0.47467 0.94933 0.37453 1.00000
  Th1 Th 0.80579 0.61159 0.25000 1.00000
  Th2 Th 0.19421 0.38841 0.75000 1.00000

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