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NaNb2Se4Br10O

Alexandria ALEX

Alex-ID: agm010220126 · 空间群: P1 (#1)

基础信息

化学式
NaNb2Se4Br10O
Alex-ID
agm010220126
元素数
5
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
647.76
ų
晶胞参数 a
7.6291
Å
晶胞参数 b
7.7023
Å
晶胞参数 c
11.5599
Å
α 角
81.40
°
β 角
85.78
°
γ 角
74.82
°

组成

元素组成(原子分数)
组成信息
化学式
NaNb2Se4Br10O
Na
1.00 · 5.6%
Nb
2.00 · 11.1%
Se
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.8573
eV/atom
校正后总能量
-72.5384
eV
原始总能量
-71.8362
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0412
eV
费米能级态密度
6.2734
总磁矩
1.1746
μB

其他信息

原型 ID

ABC2D4E10_22_spg1

分解产物

Nb2Se17Br12 NbSeBr9 NbBr3O NbBr5 NaBr

计算时间

2024-12-07 21:28:02

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: agm010220126).

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 agm010220126
data_agm010220126
_cell_length_a     7.62911
_cell_length_b     7.70227
_cell_length_c     11.55988
_cell_angle_alpha  81.39606
_cell_angle_beta   85.77881
_cell_angle_gamma  74.81642
_cell_volume       647.76408
_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 0.08285 0.51794 0.42612 1.00000
  Nb1 Nb 0.56737 0.56204 0.32480 1.00000
  Nb2 Nb 0.44808 0.42485 0.64971 1.00000
  Se1 Se 0.04501 0.14048 0.86604 1.00000
  Se2 Se 0.17971 0.02377 0.04906 1.00000
  Se3 Se 0.82527 0.96940 0.91620 1.00000
  Se4 Se 0.95956 0.85342 0.09987 1.00000
  Br1 Br 0.36653 0.31704 0.86993 1.00000
  Br2 Br 0.39520 0.35695 0.25622 1.00000
  Br3 Br 0.14634 0.66743 0.63879 1.00000
  Br4 Br 0.74490 0.16470 0.66044 1.00000
  Br5 Br 0.60893 0.63293 0.71554 1.00000
  Br6 Br 0.28861 0.19790 0.58719 1.00000
  Br7 Br 0.26243 0.82282 0.31288 1.00000
  Br8 Br 0.72375 0.78952 0.38490 1.00000
  Br9 Br 0.86041 0.31066 0.33227 1.00000
  Br10 Br 0.64094 0.67109 0.10299 1.00000
  O1 O 0.50410 0.49373 0.48562 1.00000
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