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Ca(LaPm)4

Alexandria ALEX

Alex-ID: agm006035720 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca(LaPm)4
Alex-ID
agm006035720
元素数
3
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
326.34
ų
晶胞参数 a
5.2664
Å
晶胞参数 b
8.3007
Å
晶胞参数 c
8.3007
Å
α 角
84.22
°
β 角
71.50
°
γ 角
71.50
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(LaPm)4
Ca
1.00 · 11.1%
La
4.00 · 44.4%
Pm
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0402
eV/atom
形成能
0.0320
eV/atom
校正后总能量
-40.4265
eV
原始总能量
-40.4265
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
13.7308
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C4_201_spg139

分解产物

LaPm Ca

计算时间

2023-08-10 21:17:00.419116

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: agm006035720).

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 agm006035720
data_agm006035720
_cell_length_a     5.26637
_cell_length_b     8.30065
_cell_length_c     8.30065
_cell_angle_alpha  84.22440
_cell_angle_beta   71.50473
_cell_angle_gamma  71.50473
_cell_volume       326.34214
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.32544 0.34911 1.00000 1.00000
  La2 La 0.67456 0.65089 0.00000 1.00000
  La3 La 0.67456 1.00000 0.65089 1.00000
  La4 La 0.32544 0.00000 0.34911 1.00000
  Pm1 Pm 0.00000 0.66266 0.33734 1.00000
  Pm2 Pm 1.00000 0.33734 0.66266 1.00000
  Pm3 Pm 0.66266 0.33734 0.33734 1.00000
  Pm4 Pm 0.33734 0.66266 0.66266 1.00000
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