导航

HEAS Data Platform · 材料科学计算数据库

La3Tb5Pr3

Alexandria ALEX

Alex-ID: agm008389869 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
La3Tb5Pr3
Alex-ID
agm008389869
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
379.96
ų
晶胞参数 a
6.3058
Å
晶胞参数 b
8.2113
Å
晶胞参数 c
8.1779
Å
α 角
107.35
°
β 角
105.11
°
γ 角
97.58
°

组成

元素组成（原子分数）
组成信息
化学式
La3Tb5Pr3
La
3.00 · 27.3%
Tb
5.00 · 45.5%
Pr
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
0.0237
eV/atom
校正后总能量
-52.0352
eV
原始总能量
-52.0352
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
17.6599
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_96_spg1

分解产物

La3Tb4Pr Tb5Pr LaPr

计算时间

2024-05-14 10:19:38.772936

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: agm008389869).

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 agm008389869
data_agm008389869
_cell_length_a     6.30584
_cell_length_b     8.21125
_cell_length_c     8.17787
_cell_angle_alpha  107.35440
_cell_angle_beta   105.11198
_cell_angle_gamma  97.57724
_cell_volume       379.95726
_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 0.90900 0.63463 0.09075 1.00000
  La2 La 0.27220 0.91209 0.54630 1.00000
  La3 La 0.00120 0.45336 0.45306 1.00000
  Tb1 Tb 0.54487 0.36328 0.63643 1.00000
  Tb2 Tb 0.45539 0.54276 0.27185 1.00000
  Tb3 Tb 0.36316 0.72975 0.91057 1.00000
  Tb4 Tb 0.18467 0.09473 0.18083 1.00000
  Tb5 Tb 0.63576 0.18001 0.00081 1.00000
  Pr1 Pr 0.09116 0.27526 0.82132 1.00000
  Pr2 Pr 0.81676 0.81537 0.72819 1.00000
  Pr3 Pr 0.72584 0.99876 0.35991 1.00000
获取直接链接