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Mg30NbZnO32

Alexandria ALEX

Alex-ID: agm005262175 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Mg30NbZnO32
Alex-ID
agm005262175
元素数
4
位点数
64
空间群
P4/mmm (#123)
晶系
tetragonal
体积
625.77
ų
晶胞参数 a
8.5527
Å
晶胞参数 b
8.5527
Å
晶胞参数 c
8.5549
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
Mg30NbZnO32
Mg
30.00 · 46.9%
Nb
1.00 · 1.6%
Zn
1.00 · 1.6%
O
32.00 · 50.0%

能量与稳定性

凸包上方能量
0.0656
eV/atom
形成能
-2.9423
eV/atom
校正后总能量
-406.1577
eV
原始总能量
-383.6844
eV

电子结构

间接带隙
0.3129
eV
直接带隙
0.3340
eV
费米能级态密度
6.7033
总磁矩
3.0038
μB

其他信息

原型 ID

ABC30D32_1_spg123

分解产物

Mg4Nb2O9 Mg3Nb6O11 MgO Zn

计算时间

2024-10-07 13:45:30

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: agm005262175).

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 agm005262175
data_agm005262175
_cell_length_a     8.55267
_cell_length_b     8.55267
_cell_length_c     8.55487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       625.77285
_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
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.50000 0.50000 1.00000
  Mg5 Mg 0.50000 0.00000 0.50000 1.00000
  Mg6 Mg 0.50000 0.50000 0.50000 1.00000
  Mg7 Mg 0.24811 0.24811 0.00000 1.00000
  Mg8 Mg 0.24811 0.75189 0.00000 1.00000
  Mg9 Mg 0.75189 0.24811 0.00000 1.00000
  Mg10 Mg 0.75189 0.75189 0.00000 1.00000
  Mg11 Mg 0.24979 0.24979 0.50000 1.00000
  Mg12 Mg 0.24979 0.75021 0.50000 1.00000
  Mg13 Mg 0.75021 0.24979 0.50000 1.00000
  Mg14 Mg 0.75021 0.75021 0.50000 1.00000
  Mg15 Mg 0.00000 0.24979 0.25016 1.00000
  Mg16 Mg 0.00000 0.75021 0.25016 1.00000
  Mg17 Mg 0.50000 0.24812 0.25177 1.00000
  Mg18 Mg 0.50000 0.75188 0.25177 1.00000
  Mg19 Mg 0.00000 0.24979 0.74984 1.00000
  Mg20 Mg 0.00000 0.75021 0.74984 1.00000
  Mg21 Mg 0.50000 0.24812 0.74823 1.00000
  Mg22 Mg 0.50000 0.75188 0.74823 1.00000
  Mg23 Mg 0.24979 0.00000 0.25016 1.00000
  Mg24 Mg 0.24812 0.50000 0.25177 1.00000
  Mg25 Mg 0.75021 0.00000 0.25016 1.00000
  Mg26 Mg 0.75188 0.50000 0.25177 1.00000
  Mg27 Mg 0.24979 0.00000 0.74984 1.00000
  Mg28 Mg 0.24812 0.50000 0.74823 1.00000
  Mg29 Mg 0.75021 0.00000 0.74984 1.00000
  Mg30 Mg 0.75188 0.50000 0.74823 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.25407 1.00000
  O2 O 0.00000 0.50000 0.25174 1.00000
  O3 O 0.50000 0.00000 0.25174 1.00000
  O4 O 0.50000 0.50000 0.26239 1.00000
  O5 O 0.00000 0.00000 0.74593 1.00000
  O6 O 0.00000 0.50000 0.74826 1.00000
  O7 O 0.50000 0.00000 0.74826 1.00000
  O8 O 0.50000 0.50000 0.73761 1.00000
  O9 O 0.24999 0.24999 0.24956 1.00000
  O10 O 0.24999 0.75001 0.24956 1.00000
  O11 O 0.75001 0.24999 0.24956 1.00000
  O12 O 0.75001 0.75001 0.24956 1.00000
  O13 O 0.24999 0.24999 0.75044 1.00000
  O14 O 0.24999 0.75001 0.75044 1.00000
  O15 O 0.75001 0.24999 0.75044 1.00000
  O16 O 0.75001 0.75001 0.75044 1.00000
  O17 O 0.00000 0.25179 0.00000 1.00000
  O18 O 0.00000 0.74821 0.00000 1.00000
  O19 O 0.50000 0.23780 0.00000 1.00000
  O20 O 0.50000 0.76220 0.00000 1.00000
  O21 O 0.00000 0.24983 0.50000 1.00000
  O22 O 0.00000 0.75017 0.50000 1.00000
  O23 O 0.50000 0.24851 0.50000 1.00000
  O24 O 0.50000 0.75149 0.50000 1.00000
  O25 O 0.25179 0.00000 0.00000 1.00000
  O26 O 0.23780 0.50000 0.00000 1.00000
  O27 O 0.74821 0.00000 0.00000 1.00000
  O28 O 0.76220 0.50000 0.00000 1.00000
  O29 O 0.24983 0.00000 0.50000 1.00000
  O30 O 0.24851 0.50000 0.50000 1.00000
  O31 O 0.75017 0.00000 0.50000 1.00000
  O32 O 0.75149 0.50000 0.50000 1.00000
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