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MgV2Zn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005230752 · 空间群: P1 (#1)

基础信息

化学式
MgV2Zn2(SiO5)2
Alex-ID
agm005230752
元素数
5
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
195.34
ų
晶胞参数 a
5.3745
Å
晶胞参数 b
5.6636
Å
晶胞参数 c
7.2976
Å
α 角
108.62
°
β 角
108.29
°
γ 角
95.18
°

组成

元素组成(原子分数)
组成信息
化学式
MgV2Zn2(SiO5)2
Mg
1.00 · 5.9%
V
2.00 · 11.8%
Zn
2.00 · 11.8%
Si
2.00 · 11.8%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.1025
eV/atom
形成能
-2.5946
eV/atom
校正后总能量
-126.9249
eV
原始总能量
-116.5380
eV

电子结构

间接带隙
1.7514
eV
直接带隙
1.8904
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C2D2E10_24_spg1

分解产物

Zn2SiO4 Mg2SiO4 V2ZnO4 SiO2

计算时间

2023-05-07 11:41:49.721211

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: agm005230752).

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 agm005230752
data_agm005230752
_cell_length_a     5.37454
_cell_length_b     5.66360
_cell_length_c     7.29764
_cell_angle_alpha  108.62182
_cell_angle_beta   108.29229
_cell_angle_gamma  95.17536
_cell_volume       195.34014
_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 0.99483 0.92754 0.20279 1.00000
  V1 V 0.55141 0.01077 0.50777 1.00000
  V2 V 0.46210 0.98197 0.98125 1.00000
  Zn1 Zn 0.26157 0.35367 0.76607 1.00000
  Zn2 Zn 0.70211 0.55798 0.26258 1.00000
  Si1 Si 0.81467 0.62138 0.74685 1.00000
  Si2 Si 0.17631 0.39756 0.24635 1.00000
  O1 O 0.58255 0.64146 0.85263 1.00000
  O2 O 0.74968 0.72661 0.55724 1.00000
  O3 O 0.33808 0.33111 0.08326 1.00000
  O4 O 0.28399 0.24514 0.40611 1.00000
  O5 O 0.19186 0.70485 0.33616 1.00000
  O6 O 0.85378 0.25922 0.13036 1.00000
  O7 O 0.86672 0.32754 0.66606 1.00000
  O8 O 0.09412 0.80027 0.93972 1.00000
  O9 O 0.64404 0.90466 0.24774 1.00000
  O10 O 0.42644 0.05969 0.73800 1.00000
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