导航

HEAS Data Platform · 材料科学计算数据库

Hf4Sc2Ge3N2

Alexandria ALEX

Alex-ID: agm004489178 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Hf4Sc2Ge3N2
Alex-ID
agm004489178
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
201.65
ų
晶胞参数 a
4.2890
Å
晶胞参数 b
4.2890
Å
晶胞参数 c
11.3735
Å
α 角
100.87
°
β 角
100.87
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf4Sc2Ge3N2
Hf
4.00 · 36.4%
Sc
2.00 · 18.2%
Ge
3.00 · 27.3%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2183
eV/atom
形成能
-1.0347
eV/atom
校正后总能量
-93.6150
eV
原始总能量
-93.6150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
8.7281
总磁矩
0.0003
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Hf5Ge3N HfSc2N3 Sc5Ge3 Sc5Ge4

计算时间

2022-06-18 03:52:08.430701

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: agm004489178).

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 agm004489178
data_agm004489178
_cell_length_a     4.28904
_cell_length_b     4.28904
_cell_length_c     11.37348
_cell_angle_alpha  100.86844
_cell_angle_beta   100.86844
_cell_angle_gamma  90.00000
_cell_volume       201.64942
_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
  Hf1 Hf 0.41878 0.91878 0.83756 1.00000
  Hf2 Hf 0.91878 0.41878 0.83756 1.00000
  Hf3 Hf 0.08122 0.58122 0.16244 1.00000
  Hf4 Hf 0.58122 0.08122 0.16244 1.00000
  Sc1 Sc 0.30473 0.30473 0.60945 1.00000
  Sc2 Sc 0.69527 0.69527 0.39055 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17710 0.17710 0.35420 1.00000
  Ge3 Ge 0.82290 0.82290 0.64580 1.00000
  N1 N 0.40459 0.40459 0.80917 1.00000
  N2 N 0.59541 0.59541 0.19083 1.00000
获取直接链接