Sm3(ErGe2)2

Alexandria ALEX

Alex-ID: agm005677198 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sm3(ErGe2)2

Alex-ID

agm005677198

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

447.39

Å³

晶胞参数 a

7.6766

晶胞参数 b

8.7889

晶胞参数 c

7.8666

α 角

90.00

β 角

90.00

γ 角

122.55

组成

元素组成（原子分数）

组成信息

化学式

Sm3(ErGe2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0172

eV/atom

形成能

-0.8494

eV/atom

校正后总能量

-98.8205

原始总能量

-98.8205

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.9923

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Sm2Er3Ge4 Sm4Ge3 SmGe

计算时间

2023-06-27 06:48:10.291307

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: agm005677198).

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 agm005677198
data_agm005677198
_cell_length_a     7.67657
_cell_length_b     8.78894
_cell_length_c     7.86663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.54978
_cell_volume       447.38506
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.63114 0.19699 0.81882 1.00000
  Sm4 Sm 0.86886 0.80301 0.31882 1.00000
  Sm5 Sm 0.36886 0.80301 0.18118 1.00000
  Sm6 Sm 0.13114 0.19699 0.68118 1.00000
  Er1 Er 0.50735 0.23928 0.33539 1.00000
  Er2 Er 0.99265 0.76072 0.83539 1.00000
  Er3 Er 0.49265 0.76072 0.66461 1.00000
  Er4 Er 0.00735 0.23928 0.16461 1.00000
  Ge1 Ge 0.75403 0.08323 0.46053 1.00000
  Ge2 Ge 0.74597 0.91677 0.96053 1.00000
  Ge3 Ge 0.24597 0.91677 0.53947 1.00000
  Ge4 Ge 0.25403 0.08323 0.03947 1.00000
  Ge5 Ge 0.88095 0.50744 0.12816 1.00000
  Ge6 Ge 0.61905 0.49256 0.62816 1.00000
  Ge7 Ge 0.11905 0.49256 0.87184 1.00000
  Ge8 Ge 0.38095 0.50744 0.37184 1.00000

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