Pr5(Sm3Sc)2

Alexandria ALEX

Alex-ID: agm005657130 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr5(Sm3Sc)2

Alex-ID

agm005657130

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

880.87

Å³

晶胞参数 a

3.5508

晶胞参数 b

10.9147

晶胞参数 c

22.7288

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr5(Sm3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1428

eV/atom

形成能

0.1405

eV/atom

校正后总能量

-126.1938

原始总能量

-126.1938

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

36.2227

总磁矩

0.0002

μB

其他信息

原型 ID

A2B5C6_76_spg55

分解产物

Pr PrSm4 Sc

计算时间

2023-06-20 19:15:36.024052

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: agm005657130).

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 agm005657130
data_agm005657130
_cell_length_a     3.55079
_cell_length_b     10.91469
_cell_length_c     22.72876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.87124
_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
  Pr1 Pr 0.50000 0.33294 0.49243 1.00000
  Pr2 Pr 0.50000 0.66706 0.50757 1.00000
  Pr3 Pr 0.50000 0.83294 0.00757 1.00000
  Pr4 Pr 0.50000 0.16706 0.99243 1.00000
  Pr5 Pr 0.50000 0.58646 0.25197 1.00000
  Pr6 Pr 0.50000 0.41354 0.74803 1.00000
  Pr7 Pr 0.50000 0.08646 0.24803 1.00000
  Pr8 Pr 0.50000 0.91354 0.75197 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.13882 0.38206 1.00000
  Sm2 Sm 0.00000 0.86118 0.61794 1.00000
  Sm3 Sm 0.00000 0.63882 0.11794 1.00000
  Sm4 Sm 0.00000 0.36118 0.88206 1.00000
  Sm5 Sm 0.50000 0.33514 0.13978 1.00000
  Sm6 Sm 0.50000 0.66486 0.86022 1.00000
  Sm7 Sm 0.50000 0.83514 0.36022 1.00000
  Sm8 Sm 0.50000 0.16486 0.63978 1.00000
  Sm9 Sm 0.00000 0.53095 0.38642 1.00000
  Sm10 Sm 0.00000 0.46905 0.61358 1.00000
  Sm11 Sm 0.00000 0.03095 0.11358 1.00000
  Sm12 Sm 0.00000 0.96905 0.88642 1.00000
  Sc1 Sc 0.00000 0.33606 0.27046 1.00000
  Sc2 Sc 0.00000 0.66394 0.72954 1.00000
  Sc3 Sc 0.00000 0.83606 0.22954 1.00000
  Sc4 Sc 0.00000 0.16394 0.77046 1.00000

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