导航

HEAS Data Platform · 材料科学计算数据库

Mg14TiBiO16

Alexandria ALEX

Alex-ID: agm005237807 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式
Mg14TiBiO16
Alex-ID
agm005237807
元素数
4
位点数
32
空间群
Pmmm (#47)
晶系
orthorhombic
体积
338.56
ų
晶胞参数 a
8.8003
Å
晶胞参数 b
8.7504
Å
晶胞参数 c
4.3965
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
Mg14TiBiO16
Mg
14.00 · 43.8%
Ti
1.00 · 3.1%
Bi
1.00 · 3.1%
O
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.2909
eV/atom
形成能
-2.7239
eV/atom
校正后总能量
-200.5957
eV
原始总能量
-189.3590
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
6.1721
总磁矩
2.6335
μB

其他信息

原型 ID

ABC14D16_0_spg47

分解产物

Mg2TiO4 MgO Bi

计算时间

2024-10-06 23:24:26

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: agm005237807).

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 agm005237807
data_agm005237807
_cell_length_a     8.80031
_cell_length_b     8.75044
_cell_length_c     4.39652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.56076
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.23819 0.50000 1.00000
  Mg4 Mg 0.00000 0.76181 0.50000 1.00000
  Mg5 Mg 0.50000 0.24750 0.50000 1.00000
  Mg6 Mg 0.50000 0.75250 0.50000 1.00000
  Mg7 Mg 0.25412 0.00000 0.50000 1.00000
  Mg8 Mg 0.26434 0.50000 0.50000 1.00000
  Mg9 Mg 0.74588 0.00000 0.50000 1.00000
  Mg10 Mg 0.73566 0.50000 0.50000 1.00000
  Mg11 Mg 0.25921 0.24506 0.00000 1.00000
  Mg12 Mg 0.25921 0.75494 0.00000 1.00000
  Mg13 Mg 0.74079 0.24506 0.00000 1.00000
  Mg14 Mg 0.74079 0.75494 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.25662 0.00000 0.00000 1.00000
  O2 O 0.27720 0.50000 0.00000 1.00000
  O3 O 0.74338 0.00000 0.00000 1.00000
  O4 O 0.72280 0.50000 0.00000 1.00000
  O5 O 0.24951 0.24914 0.50000 1.00000
  O6 O 0.24951 0.75086 0.50000 1.00000
  O7 O 0.75049 0.24914 0.50000 1.00000
  O8 O 0.75049 0.75086 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.00000 0.23389 0.00000 1.00000
  O14 O 0.00000 0.76611 0.00000 1.00000
  O15 O 0.50000 0.24409 0.00000 1.00000
  O16 O 0.50000 0.75591 0.00000 1.00000
获取直接链接