Ca2Tb2MnZnO8

Alexandria ALEX

Alex-ID: agm010605151 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式

Ca2Tb2MnZnO8

Alex-ID

agm010605151

元素数

位点数

空间群

Pmm2 (#25)

晶系

orthorhombic

体积

347.09

Å³

晶胞参数 a

5.3891

晶胞参数 b

5.4059

晶胞参数 c

11.9140

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

Ca2Tb2MnZnO8

4.00 · 14.3%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1179

eV/atom

形成能

-2.9364

eV/atom

校正后总能量

-208.9836

原始总能量

-194.3853

电子结构

间接带隙

1.6246

直接带隙

1.6545

费米能级态密度

0.0000

总磁矩

5.9541

μB

其他信息

原型 ID

ABC2D2E8_101_spg25

分解产物

Ca6MnO8 Ca2Mn3O8 Tb2O3 ZnO

计算时间

2024-07-12 21:00:12.955832

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: agm010605151).

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 agm010605151
data_agm010605151
_cell_length_a     5.38909
_cell_length_b     5.40586
_cell_length_c     11.91396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.08556
_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 0.50000 0.50000 0.85569 1.00000
  Ca2 Ca 0.00000 0.00000 0.14495 1.00000
  Ca3 Ca 0.00000 0.50000 0.64361 1.00000
  Ca4 Ca 0.00000 0.50000 0.35734 1.00000
  Tb1 Tb 0.50000 0.50000 0.13595 1.00000
  Tb2 Tb 0.00000 0.00000 0.86359 1.00000
  Tb3 Tb 0.50000 0.00000 0.63923 1.00000
  Tb4 Tb 0.50000 0.00000 0.36194 1.00000
  Mn1 Mn 0.00000 0.50000 0.99978 1.00000
  Mn2 Mn 0.00000 0.00000 0.49846 1.00000
  Zn1 Zn 0.50000 0.00000 0.00012 1.00000
  Zn2 Zn 0.50000 0.50000 0.50209 1.00000
  O1 O 0.74992 0.76500 0.49925 1.00000
  O2 O 0.25008 0.23500 0.49925 1.00000
  O3 O 0.25008 0.76500 0.49925 1.00000
  O4 O 0.74992 0.23500 0.49925 1.00000
  O5 O 0.50000 0.50000 0.67395 1.00000
  O6 O 0.50000 0.50000 0.31673 1.00000
  O7 O 0.00000 0.00000 0.33557 1.00000
  O8 O 0.00000 0.00000 0.67374 1.00000
  O9 O 0.50000 0.00000 0.81973 1.00000
  O10 O 0.50000 0.00000 0.18094 1.00000
  O11 O 0.00000 0.50000 0.83476 1.00000
  O12 O 0.00000 0.50000 0.16562 1.00000
  O13 O 0.75855 0.74548 0.99980 1.00000
  O14 O 0.24145 0.25452 0.99980 1.00000
  O15 O 0.24145 0.74548 0.99980 1.00000
  O16 O 0.75855 0.25452 0.99980 1.00000

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