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La3Tb2Er6Tm

Alexandria ALEX

Alex-ID: agm012674591 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
La3Tb2Er6Tm
Alex-ID
agm012674591
元素数
4
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
384.18
ų
晶胞参数 a
6.2163
Å
晶胞参数 b
6.2163
Å
晶胞参数 c
11.4833
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.97
°

组成

元素组成（原子分数）
组成信息
化学式
La3Tb2Er6Tm
La
3.00 · 25.0%
Tb
2.00 · 16.7%
Er
6.00 · 50.0%
Tm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
0.0022
eV/atom
校正后总能量
-55.8689
eV
原始总能量
-55.8689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
15.9180
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_48_spg12

分解产物

ErTm5 Tb5Er La3Tb5 LaEr2

计算时间

2025-02-03 23:16:55

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: agm012674591).

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 agm012674591
data_agm012674591
_cell_length_a     6.21630
_cell_length_b     6.21630
_cell_length_c     11.48329
_cell_angle_alpha  89.99805
_cell_angle_beta   90.00195
_cell_angle_gamma  59.97138
_cell_volume       384.18068
_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 0.33334 0.33334 0.00000 1.00000
  La2 La 0.66666 0.66666 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66666 0.66666 0.50000 1.00000
  Tb2 Tb 0.33334 0.33334 0.50000 1.00000
  Er1 Er 0.33225 0.00061 0.25459 1.00000
  Er2 Er 0.00061 0.33225 0.74541 1.00000
  Er3 Er 0.66775 0.99939 0.74541 1.00000
  Er4 Er 0.66645 0.33355 0.25458 1.00000
  Er5 Er 0.99939 0.66775 0.25459 1.00000
  Er6 Er 0.33355 0.66645 0.74542 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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