Sc4GaGeN

Alexandria ALEX

Alex-ID: agm005056502 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Sc4GaGeN

Alex-ID

agm005056502

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

262.13

Å³

晶胞参数 a

6.0387

晶胞参数 b

6.0376

晶胞参数 c

7.7979

α 角

90.00

β 角

112.78

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sc4GaGeN

8.00 · 57.1%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.0696

eV/atom

形成能

-1.0680

eV/atom

校正后总能量

-96.8025

原始总能量

-96.8025

电子结构

间接带隙

0.0000

直接带隙

0.0204

费米能级态密度

2.5882

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_44_spg63

分解产物

Sc11(Ga3Ge2)2 Sc3GaN Sc5Ge3 ScN

计算时间

2022-07-15 18:36:07.024777

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: agm005056502).

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 agm005056502
data_agm005056502
_cell_length_a     6.03867
_cell_length_b     6.03758
_cell_length_c     7.79787
_cell_angle_alpha  90.00000
_cell_angle_beta   112.78037
_cell_angle_gamma  90.00000
_cell_volume       262.12532
_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
  Sc1 Sc 0.91360 0.25000 0.82719 1.00000
  Sc2 Sc 0.41328 0.75000 0.82656 1.00000
  Sc3 Sc 0.08640 0.75000 0.17281 1.00000
  Sc4 Sc 0.58672 0.25000 0.17344 1.00000
  Sc5 Sc 0.50000 0.50000 0.50000 1.00000
  Sc6 Sc 0.00000 0.00000 0.50000 1.00000
  Sc7 Sc 0.50000 0.00000 0.50000 1.00000
  Sc8 Sc 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.61077 0.75000 0.22154 1.00000
  Ga2 Ga 0.38923 0.25000 0.77846 1.00000
  Ge1 Ge 0.11038 0.25000 0.22076 1.00000
  Ge2 Ge 0.88962 0.75000 0.77924 1.00000
  N1 N 0.24957 0.75000 0.49915 1.00000
  N2 N 0.75043 0.25000 0.50085 1.00000

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