Pm(Sm6Dy)2

Alexandria ALEX

Alex-ID: agm005805237 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

Pm(Sm6Dy)2

Alex-ID

agm005805237

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

1,023.08

Å³

晶胞参数 a

6.7736

晶胞参数 b

6.7736

晶胞参数 c

24.8795

α 角

90.00

β 角

90.00

γ 角

63.67

组成

元素组成（原子分数）

组成信息

化学式

Pm(Sm6Dy)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1648

eV/atom

形成能

0.1631

eV/atom

校正后总能量

-136.3877

原始总能量

-136.3877

电子结构

间接带隙

0.0000

直接带隙

0.0042

费米能级态密度

44.7005

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

PmSm3Dy4 Pm3Sm2Dy Sm

计算时间

2023-07-17 18:57:06.741063

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: agm005805237).

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 agm005805237
data_agm005805237
_cell_length_a     6.77364
_cell_length_b     6.77364
_cell_length_c     24.87945
_cell_angle_alpha  89.99931
_cell_angle_beta   90.00069
_cell_angle_gamma  63.66791
_cell_volume       1023.07768
_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 0.50000 0.00000 0.00089 1.00000
  Pm2 Pm 0.00000 0.50000 0.99911 1.00000
  Sm1 Sm 0.50000 0.50000 0.79979 1.00000
  Sm2 Sm 1.00000 0.00000 0.79979 1.00000
  Sm3 Sm 0.75141 0.74859 0.86935 1.00000
  Sm4 Sm 0.25190 0.75190 0.92332 1.00000
  Sm5 Sm 1.00000 0.00000 0.32598 1.00000
  Sm6 Sm 0.24810 0.74810 0.07668 1.00000
  Sm7 Sm 0.77280 0.27281 0.56004 1.00000
  Sm8 Sm 0.50000 0.50000 0.32598 1.00000
  Sm9 Sm 0.24859 0.25141 0.86935 1.00000
  Sm10 Sm 0.74859 0.75141 0.13065 1.00000
  Sm11 Sm 0.26796 0.23204 0.58498 1.00000
  Sm12 Sm 0.72720 0.22719 0.43996 1.00000
  Sm13 Sm 0.00000 1.00000 0.67402 1.00000
  Sm14 Sm 0.23204 0.26796 0.41502 1.00000
  Sm15 Sm 0.25141 0.24859 0.13065 1.00000
  Sm16 Sm 0.76796 0.73204 0.41502 1.00000
  Sm17 Sm 0.73204 0.76796 0.58498 1.00000
  Sm18 Sm 0.00000 1.00000 0.20021 1.00000
  Sm19 Sm 0.22719 0.72720 0.56004 1.00000
  Sm20 Sm 0.50000 0.50000 0.67402 1.00000
  Sm21 Sm 0.74810 0.24810 0.92332 1.00000
  Sm22 Sm 0.50000 0.50000 0.20021 1.00000
  Sm23 Sm 0.27281 0.77280 0.43996 1.00000
  Sm24 Sm 0.75190 0.25190 0.07668 1.00000
  Dy1 Dy 0.50000 0.00000 0.27143 1.00000
  Dy2 Dy 1.00000 0.50000 0.26699 1.00000
  Dy3 Dy 0.00000 0.50000 0.72857 1.00000
  Dy4 Dy 0.50000 1.00000 0.73301 1.00000

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