导航

HEAS Data Platform · 材料科学计算数据库

NaAcOsO6

Alexandria ALEX

Alex-ID: agm005080628 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
NaAcOsO6
Alex-ID
agm005080628
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
138.50
ų
晶胞参数 a
5.5825
Å
晶胞参数 b
5.5825
Å
晶胞参数 c
5.1323
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.99
°

组成

元素组成（原子分数）
组成信息
化学式
NaAcOsO6
Na
1.00 · 11.1%
Ac
1.00 · 11.1%
Os
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-2.2381
eV/atom
校正后总能量
-66.5492
eV
原始总能量
-62.3355
eV

电子结构

间接带隙
1.0368
eV
直接带隙
1.0368
eV
费米能级态密度
-0.0295
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Na2OsO5 AcO2 Ac2OsO6 OsO4

计算时间

2022-12-17 21:12:45.706420

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: agm005080628).

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 agm005080628
data_agm005080628
_cell_length_a     5.58251
_cell_length_b     5.58249
_cell_length_c     5.13231
_cell_angle_alpha  90.00307
_cell_angle_beta   89.99646
_cell_angle_gamma  59.99035
_cell_volume       138.50296
_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
  Na1 Na 0.66662 0.66665 0.49999 1.00000
  Ac1 Ac 0.99996 1.00000 0.99999 1.00000
  Os1 Os 0.33331 0.33334 0.49999 1.00000
  O1 O 0.06099 0.32938 0.28938 1.00000
  O2 O 0.32935 0.06102 0.71060 1.00000
  O3 O 0.60955 0.32944 0.71062 1.00000
  O4 O 0.06089 0.60971 0.71051 1.00000
  O5 O 0.32941 0.60959 0.28937 1.00000
  O6 O 0.60968 0.06092 0.28947 1.00000
获取直接链接