导航

HEAS Data Platform · 材料科学计算数据库

LaPrTm

Alexandria ALEX

Alex-ID: agm013431981 · 空间群: Cmcm (#63)

基础信息

化学式
LaPrTm
Alex-ID
agm013431981
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
207.08
ų
晶胞参数 a
8.1640
Å
晶胞参数 b
8.1640
Å
晶胞参数 c
5.1762
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.11
°

组成

元素组成(原子分数)
组成信息
化学式
LaPrTm
La
2.00 · 33.3%
Pr
2.00 · 33.3%
Tm
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0348
eV/atom
形成能
0.0285
eV/atom
校正后总能量
-28.1949
eV
原始总能量
-28.1949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
10.4396
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_12738_spg11

分解产物

La3Pr5 PrTm2 LaTm2

计算时间

2025-04-15 19:05:57

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: agm013431981).

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 agm013431981
data_agm013431981
_cell_length_a     8.16396
_cell_length_b     8.16396
_cell_length_c     5.17615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11240
_cell_volume       207.08012
_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 0.24995 0.75005 0.75000 1.00000
  La2 La 0.75005 0.24995 0.25000 1.00000
  Pr1 Pr 0.58187 0.41813 0.75000 1.00000
  Pr2 Pr 0.41813 0.58187 0.25000 1.00000
  Tm1 Tm 0.91929 0.08071 0.75000 1.00000
  Tm2 Tm 0.08071 0.91929 0.25000 1.00000
获取直接链接