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NaZnSb2

Alexandria ALEX

Alex-ID: agm005740652 · 空间群: Pnma (#62)

基础信息

化学式
NaZnSb2
Alex-ID
agm005740652
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
437.58
ų
晶胞参数 a
4.1517
Å
晶胞参数 b
4.1648
Å
晶胞参数 c
25.3066
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaZnSb2
Na
4.00 · 25.0%
Zn
4.00 · 25.0%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0590
eV/atom
形成能
-0.1741
eV/atom
校正后总能量
-46.1543
eV
原始总能量
-46.1543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
2.9649
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9037_spg62

分解产物

NaZnSb Sb

计算时间

2023-07-12 08:09:30.181163

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: agm005740652).

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 agm005740652
data_agm005740652
_cell_length_a     4.15169
_cell_length_b     4.16481
_cell_length_c     25.30661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.57622
_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
  Na1 Na 0.25000 0.74386 0.61776 1.00000
  Na2 Na 0.75000 0.24386 0.88224 1.00000
  Na3 Na 0.75000 0.25614 0.38224 1.00000
  Na4 Na 0.25000 0.75614 0.11776 1.00000
  Zn1 Zn 0.25000 0.24210 0.75009 1.00000
  Zn2 Zn 0.75000 0.74210 0.74991 1.00000
  Zn3 Zn 0.75000 0.75790 0.24991 1.00000
  Zn4 Zn 0.25000 0.25790 0.25009 1.00000
  Sb1 Sb 0.25000 0.24917 0.51581 1.00000
  Sb2 Sb 0.75000 0.74917 0.98419 1.00000
  Sb3 Sb 0.75000 0.75083 0.48419 1.00000
  Sb4 Sb 0.25000 0.25083 0.01581 1.00000
  Sb5 Sb 0.25000 0.74236 0.82143 1.00000
  Sb6 Sb 0.75000 0.24236 0.67857 1.00000
  Sb7 Sb 0.75000 0.25764 0.17857 1.00000
  Sb8 Sb 0.25000 0.75764 0.32143 1.00000
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