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Ba2Tl2Cr3O10

Alexandria ALEX

Alex-ID: agm005237952 · 空间群: Pm (#6)

基础信息

化学式
Ba2Tl2Cr3O10
Alex-ID
agm005237952
元素数
4
位点数
17
空间群
Pm (#6)
晶系
monoclinic
体积
254.46
ų
晶胞参数 a
3.9006
Å
晶胞参数 b
3.8690
Å
晶胞参数 c
16.8611
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Tl2Cr3O10
Ba
2.00 · 11.8%
Tl
2.00 · 11.8%
Cr
3.00 · 17.6%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.2068
eV/atom
形成能
-1.9741
eV/atom
校正后总能量
-120.5897
eV
原始总能量
-107.5278
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0316
eV
费米能级态密度
5.2161
总磁矩
7.6571
μB

其他信息

原型 ID

A2B2C3D10_18_spg1

分解产物

BaCrO4 Tl2O BaCr2O4 Cr2O3

计算时间

2023-05-07 18:09:45.762705

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: agm005237952).

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 agm005237952
data_agm005237952
_cell_length_a     3.90063
_cell_length_b     3.86896
_cell_length_c     16.86109
_cell_angle_alpha  90.00247
_cell_angle_beta   89.99161
_cell_angle_gamma  89.99920
_cell_volume       254.45689
_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 0.25168 0.20674 0.26240 1.00000
  Ba2 Ba 0.75143 0.70715 0.73654 1.00000
  Tl1 Tl 0.78902 0.70697 0.43070 1.00000
  Tl2 Tl 0.28991 0.20707 0.56946 1.00000
  Cr1 Cr 0.25151 0.20722 0.87093 1.00000
  Cr2 Cr 0.75192 0.70661 0.12670 1.00000
  Cr3 Cr 0.25201 0.70721 0.99937 1.00000
  O1 O 0.25192 0.70722 0.87711 1.00000
  O2 O 0.24542 0.20704 0.69294 1.00000
  O3 O 0.75190 0.20715 0.83810 1.00000
  O4 O 0.65539 0.70695 0.55463 1.00000
  O5 O 0.75197 0.70705 0.01768 1.00000
  O6 O 0.25191 0.70678 0.12098 1.00000
  O7 O 0.74495 0.70673 0.30739 1.00000
  O8 O 0.75185 0.20674 0.16159 1.00000
  O9 O 0.15579 0.20688 0.44568 1.00000
  O10 O 0.25191 0.20719 0.98084 1.00000
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