Ca2Tb2Mn(MoO6)2

Alexandria ALEX

Alex-ID: agm010685103 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ca2Tb2Mn(MoO6)2

Alex-ID

agm010685103

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

247.10

Å³

晶胞参数 a

5.7436

晶胞参数 b

5.5428

晶胞参数 c

9.1020

α 角

89.97

β 角

101.57

γ 角

118.84

组成

元素组成（原子分数）

组成信息

化学式

Ca2Tb2Mn(MoO6)2

2.00 · 10.5%

1.00 · 5.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0688

eV/atom

形成能

-2.8913

eV/atom

校正后总能量

-158.5342

原始总能量

-141.3638

电子结构

间接带隙

1.3373

直接带隙

1.3373

费米能级态密度

-0.0003

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D2E12_1_spg166

分解产物

TbMnO3 Ca2MnMoO6 Tb3MoO7 CaMoO4

计算时间

2024-05-04 17:45:54.483130

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: agm010685103).

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 agm010685103
data_agm010685103
_cell_length_a     5.74356
_cell_length_b     5.54275
_cell_length_c     9.10199
_cell_angle_alpha  89.97242
_cell_angle_beta   101.56785
_cell_angle_gamma  118.84153
_cell_volume       247.09570
_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
  Ca1 Ca 0.75306 0.93865 0.59410 1.00000
  Ca2 Ca 0.24729 0.18548 0.40611 1.00000
  Tb1 Tb 0.43213 0.76462 0.12446 1.00000
  Tb2 Tb 0.56785 0.33274 0.87556 1.00000
  Mn1 Mn 0.00016 0.02037 0.00011 1.00000
  Mo1 Mo 0.21233 0.60837 0.73951 1.00000
  Mo2 Mo 0.78767 0.39553 0.26045 1.00000
  O1 O 0.22325 0.30195 0.64655 1.00000
  O2 O 0.83110 0.39594 0.70057 1.00000
  O3 O 0.28959 0.84600 0.59416 1.00000
  O4 O 0.71039 0.55582 0.40566 1.00000
  O5 O 0.16888 0.56410 0.29941 1.00000
  O6 O 0.77677 0.07807 0.35346 1.00000
  O7 O 0.76212 0.17194 0.06616 1.00000
  O8 O 0.36888 0.13925 0.18805 1.00000
  O9 O 0.77352 0.64685 0.10822 1.00000
  O10 O 0.22637 0.87365 0.89165 1.00000
  O11 O 0.63094 0.77074 0.81201 1.00000
  O12 O 0.23770 0.40993 0.93381 1.00000

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