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La2Tb3Pr6Ho

Alexandria ALEX

Alex-ID: agm004656182 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La2Tb3Pr6Ho
Alex-ID
agm004656182
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
418.41
ų
晶胞参数 a
6.3665
Å
晶胞参数 b
6.3665
Å
晶胞参数 c
12.1113
Å
α 角
95.04
°
β 角
95.04
°
γ 角
120.02
°

组成

元素组成（原子分数）
组成信息
化学式
La2Tb3Pr6Ho
La
2.00 · 16.7%
Tb
3.00 · 25.0%
Pr
6.00 · 50.0%
Ho
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
0.0192
eV/atom
校正后总能量
-56.8037
eV
原始总能量
-56.8037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
17.4134
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

LaTb4Pr3 La3Pr5 TbPrHo4 Pr

计算时间

2022-06-27 15:37:04.359471

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: agm004656182).

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 agm004656182
data_agm004656182
_cell_length_a     6.36647
_cell_length_b     6.36647
_cell_length_c     12.11133
_cell_angle_alpha  95.04397
_cell_angle_beta   95.04397
_cell_angle_gamma  120.02043
_cell_volume       418.41391
_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 0.33293 0.66707 0.00000 1.00000
  La2 La 0.66707 0.33293 0.00000 1.00000
  Tb1 Tb 0.16624 0.83376 0.50000 1.00000
  Tb2 Tb 0.83376 0.16624 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.91560 0.58387 0.74622 1.00000
  Pr2 Pr 0.75229 0.75229 0.25394 1.00000
  Pr3 Pr 0.08440 0.41613 0.25378 1.00000
  Pr4 Pr 0.58387 0.91560 0.74622 1.00000
  Pr5 Pr 0.24771 0.24771 0.74606 1.00000
  Pr6 Pr 0.41613 0.08440 0.25378 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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