Pm(SmEr6)2

Alexandria ALEX

Alex-ID: agm005804622 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm(SmEr6)2

Alex-ID

agm005804622

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

948.23

Å³

晶胞参数 a

6.6136

晶胞参数 b

6.6136

晶胞参数 c

24.5610

α 角

96.71

β 角

96.71

γ 角

115.25

组成

元素组成（原子分数）

组成信息

化学式

Pm(SmEr6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1140

eV/atom

形成能

0.1086

eV/atom

校正后总能量

-134.6448

原始总能量

-134.6448

电子结构

间接带隙

0.0000

直接带隙

0.0061

费米能级态密度

50.5086

总磁矩

0.0005

μB

其他信息

原型 ID

AB2C12_75_spg65

分解产物

Pm2Er7 SmEr8 Sm2Er7

计算时间

2023-07-20 06:21:00.725495

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: agm005804622).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005804622
data_agm005804622
_cell_length_a     6.61361
_cell_length_b     6.61363
_cell_length_c     24.56098
_cell_angle_alpha  96.71359
_cell_angle_beta   96.71173
_cell_angle_gamma  115.24878
_cell_volume       948.22954
_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 0.50074 0.00074 0.99999 1.00000
  Pm2 Pm 0.99926 0.49926 0.00001 1.00000
  Sm1 Sm 0.46049 0.96050 0.28202 1.00000
  Sm2 Sm 0.95998 0.45999 0.28100 1.00000
  Sm3 Sm 0.03951 0.53950 0.71798 1.00000
  Sm4 Sm 0.54002 0.04001 0.71900 1.00000
  Er1 Er 0.60445 0.60444 0.80710 1.00000
  Er2 Er 0.10445 0.10444 0.80710 1.00000
  Er3 Er 0.95052 0.94853 0.93249 1.00000
  Er4 Er 0.14576 0.64576 0.86256 1.00000
  Er5 Er 0.99654 0.99669 0.33041 1.00000
  Er6 Er 0.35424 0.85424 0.13744 1.00000
  Er7 Er 0.67919 0.17914 0.57209 1.00000
  Er8 Er 0.49668 0.49655 0.33041 1.00000
  Er9 Er 0.44853 0.45052 0.93249 1.00000
  Er10 Er 0.54948 0.55147 0.06751 1.00000
  Er11 Er 0.16614 0.16779 0.55503 1.00000
  Er12 Er 0.82081 0.32086 0.42791 1.00000
  Er13 Er 0.00332 0.00345 0.66959 1.00000
  Er14 Er 0.33386 0.33221 0.44497 1.00000
  Er15 Er 0.05147 0.04948 0.06751 1.00000
  Er16 Er 0.83215 0.83392 0.44497 1.00000
  Er17 Er 0.66785 0.66608 0.55503 1.00000
  Er18 Er 0.89555 0.89556 0.19290 1.00000
  Er19 Er 0.18128 0.68123 0.57265 1.00000
  Er20 Er 0.50346 0.50331 0.66959 1.00000
  Er21 Er 0.64658 0.14658 0.86371 1.00000
  Er22 Er 0.39555 0.39556 0.19290 1.00000
  Er23 Er 0.31872 0.81877 0.42735 1.00000
  Er24 Er 0.85342 0.35342 0.13629 1.00000

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