Sm5Np5(Ge5Os2)4

Alexandria ALEX

Alex-ID: agm019851983 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Sm5Np5(Ge5Os2)4

Alex-ID

agm019851983

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

750.52

Å³

晶胞参数 a

13.0947

晶胞参数 b

13.0947

晶胞参数 c

4.3769

α 角

90.00

β 角

90.00

γ 角

89.75

组成

元素组成（原子分数）

组成信息

化学式

Sm5Np5(Ge5Os2)4

5.00 · 13.2%

20.00 · 52.6%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.0657

eV/atom

形成能

-0.3463

eV/atom

校正后总能量

-283.6645

原始总能量

-283.6645

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

52.6825

总磁矩

16.7351

μB

其他信息

原型 ID

A5B5C8D20_0_spg38

分解产物

Sm5(Ge7Os2)2 Sm3Ge5 NpGe3 Np4Ge6Os7

计算时间

2024-12-10 10:29:13.528881

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: agm019851983).

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 agm019851983
data_agm019851983
_cell_length_a     13.09475
_cell_length_b     13.09475
_cell_length_c     4.37695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.74817
_cell_volume       750.51875
_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
  Sm1 Sm 0.17180 0.82820 0.00000 1.00000
  Sm2 Sm 0.82845 0.17155 0.00000 1.00000
  Sm3 Sm 0.32734 0.32838 0.00000 1.00000
  Sm4 Sm 0.67162 0.67266 0.00000 1.00000
  Sm5 Sm 0.38224 0.61776 0.00000 1.00000
  Np1 Np 0.61626 0.38374 0.00000 1.00000
  Np2 Np 0.11718 0.11570 0.00000 1.00000
  Np3 Np 0.88430 0.88282 0.00000 1.00000
  Np4 Np 0.50029 0.00165 0.50000 1.00000
  Np5 Np 0.99835 0.49971 0.50000 1.00000
  Ge1 Ge 0.06723 0.93277 0.50000 1.00000
  Ge2 Ge 0.93347 0.06653 0.50000 1.00000
  Ge3 Ge 0.43114 0.43402 0.50000 1.00000
  Ge4 Ge 0.56598 0.56886 0.50000 1.00000
  Ge5 Ge 0.69798 0.83426 0.50000 1.00000
  Ge6 Ge 0.30475 0.16631 0.50000 1.00000
  Ge7 Ge 0.80382 0.33323 0.50000 1.00000
  Ge8 Ge 0.19586 0.66503 0.50000 1.00000
  Ge9 Ge 0.66677 0.19618 0.50000 1.00000
  Ge10 Ge 0.33497 0.80414 0.50000 1.00000
  Ge11 Ge 0.16574 0.30202 0.50000 1.00000
  Ge12 Ge 0.83369 0.69525 0.50000 1.00000
  Ge13 Ge 0.50492 0.84544 0.00000 1.00000
  Ge14 Ge 0.49739 0.15773 0.00000 1.00000
  Ge15 Ge 0.99590 0.34291 0.00000 1.00000
  Ge16 Ge 0.00329 0.65639 0.00000 1.00000
  Ge17 Ge 0.65709 0.00410 0.00000 1.00000
  Ge18 Ge 0.34361 0.99671 0.00000 1.00000
  Ge19 Ge 0.15456 0.49508 0.00000 1.00000
  Ge20 Ge 0.84227 0.50261 0.00000 1.00000
  Os1 Os 0.51789 0.75816 0.50000 1.00000
  Os2 Os 0.48625 0.24697 0.50000 1.00000
  Os3 Os 0.98540 0.25309 0.50000 1.00000
  Os4 Os 0.01390 0.74623 0.50000 1.00000
  Os5 Os 0.74691 0.01460 0.50000 1.00000
  Os6 Os 0.25377 0.98610 0.50000 1.00000
  Os7 Os 0.24184 0.48211 0.50000 1.00000
  Os8 Os 0.75303 0.51375 0.50000 1.00000

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