MgCr(BiO3)2

Alexandria ALEX

Alex-ID: agm059744366 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MgCr(BiO3)2

Alex-ID

agm059744366

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

243.39

Å³

晶胞参数 a

5.7237

晶胞参数 b

5.4401

晶胞参数 c

9.5094

α 角

55.28

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

MgCr(BiO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0455

eV/atom

形成能

-2.0508

eV/atom

校正后总能量

-138.4746

原始总能量

-126.0211

电子结构

间接带隙

0.0000

直接带隙

0.0561

费米能级态密度

5.6764

总磁矩

3.9577

μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

MgCr2O4 Cr2(Bi2O5)3 Cr(Bi7O12)2 MgO

计算时间

2024-11-02 15:21:43.834161

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: agm059744366).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm059744366
data_agm059744366
_cell_length_a     5.72375
_cell_length_b     5.44014
_cell_length_c     9.50940
_cell_angle_alpha  55.28304
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.38990
_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 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.94406 0.76326 0.24875 1.00000
  Bi2 Bi 0.55594 0.76326 0.74875 1.00000
  Bi3 Bi 0.05594 0.23674 0.75125 1.00000
  Bi4 Bi 0.44406 0.23674 0.25125 1.00000
  O1 O 0.68780 0.85149 0.44973 1.00000
  O2 O 0.81220 0.85149 0.94973 1.00000
  O3 O 0.31220 0.14851 0.55027 1.00000
  O4 O 0.18780 0.14851 0.05027 1.00000
  O5 O 0.70398 0.26323 0.05330 1.00000
  O6 O 0.79602 0.26323 0.55330 1.00000
  O7 O 0.29602 0.73677 0.94670 1.00000
  O8 O 0.20398 0.73677 0.44670 1.00000
  O9 O 0.53870 0.63686 0.25648 1.00000
  O10 O 0.96130 0.63686 0.75648 1.00000
  O11 O 0.46130 0.36314 0.74352 1.00000
  O12 O 0.03870 0.36314 0.24352 1.00000

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