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Zr3Nb3Ge5

Alexandria ALEX

Alex-ID: agm008296047 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Zr3Nb3Ge5
Alex-ID
agm008296047
元素数
3
位点数
22
空间群
C2/m (#12)
晶系
monoclinic
体积
397.44
ų
晶胞参数 a
10.0917
Å
晶胞参数 b
10.0917
Å
晶胞参数 c
8.2649
Å
α 角
65.89
°
β 角
65.89
°
γ 角
31.43
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Nb3Ge5
Zr
6.00 · 27.3%
Nb
6.00 · 27.3%
Ge
10.00 · 45.5%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-0.6824
eV/atom
校正后总能量
-172.8928
eV
原始总能量
-172.8928
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0480
eV
费米能级态密度
9.3304
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_120_spg12

分解产物

Zr2Nb3Ge4 ZrGe

计算时间

2024-10-26 19:45:24.286046

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: agm008296047).

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 agm008296047
data_agm008296047
_cell_length_a     10.09173
_cell_length_b     10.09173
_cell_length_c     8.26489
_cell_angle_alpha  65.89146
_cell_angle_beta   65.89146
_cell_angle_gamma  31.42967
_cell_volume       397.44368
_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
  Zr1 Zr 0.35801 0.35801 0.75702 1.00000
  Zr2 Zr 0.64199 0.64199 0.24298 1.00000
  Zr3 Zr 0.14252 0.14252 0.47050 1.00000
  Zr4 Zr 0.85748 0.85748 0.52950 1.00000
  Zr5 Zr 0.06293 0.06293 0.17850 1.00000
  Zr6 Zr 0.93707 0.93707 0.82150 1.00000
  Nb1 Nb 0.94164 0.44152 0.80867 1.00000
  Nb2 Nb 0.55848 0.05836 0.19133 1.00000
  Nb3 Nb 0.05836 0.55848 0.19133 1.00000
  Nb4 Nb 0.44152 0.94164 0.80867 1.00000
  Nb5 Nb 0.43622 0.43622 0.30540 1.00000
  Nb6 Nb 0.56378 0.56378 0.69460 1.00000
  Ge1 Ge 0.43375 0.43375 0.97854 1.00000
  Ge2 Ge 0.56625 0.56625 0.02146 1.00000
  Ge3 Ge 0.06948 0.06948 0.83616 1.00000
  Ge4 Ge 0.93052 0.93052 0.16384 1.00000
  Ge5 Ge 0.25689 0.74311 0.50000 1.00000
  Ge6 Ge 0.74311 0.25689 0.50000 1.00000
  Ge7 Ge 0.21396 0.21396 0.08250 1.00000
  Ge8 Ge 0.78604 0.78604 0.91750 1.00000
  Ge9 Ge 0.28777 0.28777 0.50955 1.00000
  Ge10 Ge 0.71223 0.71223 0.49045 1.00000
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