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ScZn3H8

Alexandria ALEX

Alex-ID: agm007443616 · 空间群: C2 (#5)

基础信息

化学式
ScZn3H8
Alex-ID
agm007443616
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
121.82
ų
晶胞参数 a
4.8839
Å
晶胞参数 b
4.8839
Å
晶胞参数 c
5.7388
Å
α 角
89.20
°
β 角
89.20
°
γ 角
62.88
°

组成

元素组成(原子分数)
组成信息
化学式
ScZn3H8
Sc
1.00 · 8.3%
Zn
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1630
eV/atom
形成能
-0.0710
eV/atom
校正后总能量
-36.9362
eV
原始总能量
-36.9362
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.6184
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_37_spg12

分解产物

ZnH2 ScH3 Zn

计算时间

2024-02-08 06:02:30

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: agm007443616).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007443616
data_agm007443616
_cell_length_a     4.88393
_cell_length_b     4.88393
_cell_length_c     5.73884
_cell_angle_alpha  89.20030
_cell_angle_beta   89.20030
_cell_angle_gamma  62.87768
_cell_volume       121.81839
_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 0.97954 0.02046 0.00000 1.00000
  Zn1 Zn 0.97193 0.02807 0.50000 1.00000
  Zn2 Zn 0.30915 0.38330 0.15933 1.00000
  Zn3 Zn 0.61670 0.69085 0.84067 1.00000
  H1 H 0.95416 0.62708 0.00656 1.00000
  H2 H 0.66846 0.15282 0.27656 1.00000
  H3 H 0.07740 0.25083 0.30478 1.00000
  H4 H 0.37292 0.04584 0.99344 1.00000
  H5 H 0.74917 0.92260 0.69522 1.00000
  H6 H 0.25681 0.80480 0.71141 1.00000
  H7 H 0.84718 0.33154 0.72344 1.00000
  H8 H 0.19520 0.74319 0.28859 1.00000
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