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Pm2Pr(SmEr2)3

Alexandria ALEX

Alex-ID: agm004658287 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm2Pr(SmEr2)3
Alex-ID
agm004658287
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
386.65
ų
晶胞参数 a
6.2126
Å
晶胞参数 b
6.2126
Å
晶胞参数 c
11.7487
Å
α 角
95.04
°
β 角
95.04
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Pr(SmEr2)3
Pm
2.00 · 16.7%
Pr
1.00 · 8.3%
Sm
3.00 · 25.0%
Er
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
0.0164
eV/atom
校正后总能量
-55.6361
eV
原始总能量
-55.6361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
13.3121
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Pm2SmEr6 PrSm4 Pr

计算时间

2022-06-28 22:35:27.038907

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: agm004658287).

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 agm004658287
data_agm004658287
_cell_length_a     6.21258
_cell_length_b     6.21258
_cell_length_c     11.74868
_cell_angle_alpha  95.04063
_cell_angle_beta   95.04063
_cell_angle_gamma  119.98504
_cell_volume       386.65264
_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
  Pm1 Pm 0.33334 0.66666 0.00000 1.00000
  Pm2 Pm 0.66666 0.33334 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.16671 0.83329 0.50000 1.00000
  Sm2 Sm 0.83329 0.16671 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.91602 0.58242 0.74889 1.00000
  Er2 Er 0.75032 0.75032 0.25112 1.00000
  Er3 Er 0.08398 0.41758 0.25111 1.00000
  Er4 Er 0.58242 0.91602 0.74889 1.00000
  Er5 Er 0.24968 0.24968 0.74888 1.00000
  Er6 Er 0.41758 0.08398 0.25111 1.00000
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