Tb4MgCr3O12

Alexandria ALEX

Alex-ID: agm042178656 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb4MgCr3O12

Alex-ID

agm042178656

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

229.19

Å³

晶胞参数 a

5.3152

晶胞参数 b

5.6051

晶胞参数 c

7.6933

α 角

90.15

β 角

89.87

γ 角

89.83

组成

元素组成（原子分数）

组成信息

化学式

Tb4MgCr3O12

4.00 · 20.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-3.2236

eV/atom

校正后总能量

-172.9650

原始总能量

-158.4986

电子结构

间接带隙

0.5843

直接带隙

0.7119

费米能级态密度

-0.2125

总磁矩

8.0000

μB

其他信息

原型 ID

AB3C4D12_35_spg1

分解产物

TbCrO3 TbO2 MgCr2O4 Tb2O3

计算时间

2025-01-22 22:30:55

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: agm042178656).

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 agm042178656
data_agm042178656
_cell_length_a     5.31515
_cell_length_b     5.60505
_cell_length_c     7.69332
_cell_angle_alpha  90.15085
_cell_angle_beta   89.87477
_cell_angle_gamma  89.82626
_cell_volume       229.19474
_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
  Tb1 Tb 0.51930 0.56963 0.25049 1.00000
  Tb2 Tb 0.48070 0.43037 0.74951 1.00000
  Tb3 Tb 0.98714 0.06372 0.25150 1.00000
  Tb4 Tb 0.01286 0.93628 0.74850 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.39368 0.96137 0.25268 1.00000
  O2 O 0.60632 0.03863 0.74732 1.00000
  O3 O 0.11085 0.46017 0.24844 1.00000
  O4 O 0.88915 0.53983 0.75156 1.00000
  O5 O 0.81816 0.79118 0.05532 1.00000
  O6 O 0.18184 0.20882 0.94468 1.00000
  O7 O 0.69372 0.30405 0.44257 1.00000
  O8 O 0.30628 0.69595 0.55743 1.00000
  O9 O 0.19113 0.19764 0.55604 1.00000
  O10 O 0.80887 0.80236 0.44396 1.00000
  O11 O 0.29245 0.68537 0.94688 1.00000
  O12 O 0.70755 0.31463 0.05312 1.00000

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