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La4Tb4Pm3

Alexandria ALEX

Alex-ID: agm005697797 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La4Tb4Pm3
Alex-ID
agm005697797
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
390.80
ų
晶胞参数 a
3.6308
Å
晶胞参数 b
9.5797
Å
晶胞参数 c
12.3484
Å
α 角
112.82
°
β 角
98.45
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La4Tb4Pm3
La
4.00 · 36.4%
Tb
4.00 · 36.4%
Pm
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1313
eV/atom
形成能
0.1239
eV/atom
校正后总能量
-51.1277
eV
原始总能量
-51.1277
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.3730
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

La3Tb4Pm Tb5Pm3 LaPm

计算时间

2023-06-29 23:39:36.624224

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: agm005697797).

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 agm005697797
data_agm005697797
_cell_length_a     3.63076
_cell_length_b     9.57974
_cell_length_c     12.34835
_cell_angle_alpha  112.82368
_cell_angle_beta   98.45379
_cell_angle_gamma  90.00001
_cell_volume       390.80022
_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 0.64612 0.47635 0.29222 1.00000
  La2 La 0.35388 0.18414 0.70778 1.00000
  La3 La 0.35388 0.52365 0.70778 1.00000
  La4 La 0.64612 0.81586 0.29222 1.00000
  Tb1 Tb 0.73633 0.23633 0.47267 1.00000
  Tb2 Tb 0.26367 0.76367 0.52733 1.00000
  Tb3 Tb 0.50000 0.81603 0.00000 1.00000
  Tb4 Tb 0.50000 0.18397 1.00000 1.00000
  Pm1 Pm 0.89418 0.89418 0.78835 1.00000
  Pm2 Pm 0.10582 0.10582 0.21165 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
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