导航

HEAS Data Platform · 材料科学计算数据库

La3Pr(SmAs3)2

Alexandria ALEX

Alex-ID: agm034305899 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Pr(SmAs3)2
Alex-ID
agm034305899
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
340.17
ų
晶胞参数 a
9.6417
Å
晶胞参数 b
9.6417
Å
晶胞参数 c
8.6255
Å
α 角
77.08
°
β 角
102.92
°
γ 角
154.16
°

组成

元素组成（原子分数）
组成信息
化学式
La3Pr(SmAs3)2
La
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.5416
eV/atom
校正后总能量
-75.4098
eV
原始总能量
-75.4098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
1.6606
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

La4PrAs5 LaPr3As4 SmAs

计算时间

2025-01-02 04:20:36

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: agm034305899).

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 agm034305899
data_agm034305899
_cell_length_a     9.64165
_cell_length_b     9.64165
_cell_length_c     8.62546
_cell_angle_alpha  77.08153
_cell_angle_beta   102.91847
_cell_angle_gamma  154.16019
_cell_volume       340.16752
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16626 0.83374 0.33155 1.00000
  La3 La 0.83374 0.16626 0.66845 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.83251 0.16749 0.16506 1.00000
  Sm2 Sm 0.16749 0.83251 0.83494 1.00000
  As1 As 0.66776 0.33224 0.07871 1.00000
  As2 As 0.66706 0.33294 0.58869 1.00000
  As3 As 0.33224 0.66776 0.92129 1.00000
  As4 As 0.00225 0.99775 0.75284 1.00000
  As5 As 0.99775 0.00225 0.24716 1.00000
  As6 As 0.33294 0.66706 0.41131 1.00000
获取直接链接