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Ba2MnTlO4

Alexandria ALEX

Alex-ID: agm004868655 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Ba2MnTlO4
Alex-ID
agm004868655
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
322.01
ų
晶胞参数 a
7.1431
Å
晶胞参数 b
7.1431
Å
晶胞参数 c
8.5407
Å
α 角
116.60
°
β 角
116.60
°
γ 角
96.02
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2MnTlO4
Ba
4.00 · 25.0%
Mn
2.00 · 12.5%
Tl
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3026
eV/atom
形成能
-1.9948
eV/atom
校正后总能量
-102.3449
eV
原始总能量
-93.3649
eV

电子结构

间接带隙
0.1979
eV
直接带隙
0.5249
eV
费米能级态密度
0.2179
总磁矩
7.9924
μB

其他信息

原型 ID

ABC2D4_360_spg15

分解产物

Ba4Mn2O7 Tl2O

计算时间

2022-07-18 22:17:11.167660

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: agm004868655).

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 agm004868655
data_agm004868655
_cell_length_a     7.14315
_cell_length_b     7.14315
_cell_length_c     8.54067
_cell_angle_alpha  116.59870
_cell_angle_beta   116.59881
_cell_angle_gamma  96.02150
_cell_volume       322.00701
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 1.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00001 1.00000
  Mn2 Mn 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.99999 0.00000 1.00000 1.00000
  O1 O 0.26496 0.74390 0.08709 1.00000
  O2 O 0.75610 0.23505 0.41291 1.00000
  O3 O 0.24390 0.76494 0.58709 1.00000
  O4 O 0.73506 0.25610 0.91292 1.00000
  O5 O 0.88164 0.73248 0.09392 1.00000
  O6 O 0.76752 0.61836 0.40608 1.00000
  O7 O 0.23248 0.38165 0.59392 1.00000
  O8 O 0.11836 0.26752 0.90608 1.00000
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