Ba2NaCr2O6

Alexandria ALEX

Alex-ID: agm004572084 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ba2NaCr2O6

Alex-ID

agm004572084

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

195.02

Å³

晶胞参数 a

6.0622

晶胞参数 b

6.0622

晶胞参数 c

7.0567

α 角

64.56

β 角

64.56

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2NaCr2O6

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.3548

eV/atom

形成能

-2.1978

eV/atom

校正后总能量

-78.3359

原始总能量

-70.0962

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.8907

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Ba2CrO4 NaCrO2

计算时间

2022-06-24 18:02:06.826458

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: agm004572084).

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 agm004572084
data_agm004572084
_cell_length_a     6.06223
_cell_length_b     6.06223
_cell_length_c     7.05667
_cell_angle_alpha  64.56168
_cell_angle_beta   64.56168
_cell_angle_gamma  60.00000
_cell_volume       195.02011
_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 0.79331 0.79331 0.62007 1.00000
  Ba2 Ba 0.20669 0.20669 0.37993 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.41521 0.41521 0.75437 1.00000
  Cr2 Cr 0.58479 0.58479 0.24563 1.00000
  O1 O 0.74223 0.74223 0.27486 1.00000
  O2 O 0.24068 0.74223 0.27486 1.00000
  O3 O 0.74223 0.24068 0.27486 1.00000
  O4 O 0.25777 0.75932 0.72514 1.00000
  O5 O 0.75932 0.25777 0.72514 1.00000
  O6 O 0.25777 0.25777 0.72514 1.00000

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