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Na5Ce3Br12

Alexandria ALEX

Alex-ID: agm001252002 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Na5Ce3Br12
Alex-ID
agm001252002
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,627.72
ų
晶胞参数 a
15.0568
Å
晶胞参数 b
15.0568
Å
晶胞参数 c
15.0568
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Na5Ce3Br12
Ce
12.00 · 15.0%
Na
20.00 · 25.0%
Br
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1181
eV/atom
形成能
-1.5347
eV/atom
校正后总能量
-300.6574
eV
原始总能量
-300.6574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
116.7908
总磁矩
20.0943
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Na4Ce2Br9 Ce2Br5 Ce

计算时间

2021-07-04 19:55:37.265068

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: agm001252002).

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 agm001252002
data_agm001252002
_cell_length_a     15.05683
_cell_length_b     15.05683
_cell_length_c     15.05683
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2627.71874
_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
  Ce1 Ce 0.75000 0.37500 0.12500 1.00000
  Ce2 Ce 0.87500 0.75000 0.12500 1.00000
  Ce3 Ce 0.37500 0.75000 0.62500 1.00000
  Ce4 Ce 0.25000 0.12500 0.37500 1.00000
  Ce5 Ce 0.87500 0.12500 0.25000 1.00000
  Ce6 Ce 0.37500 0.62500 0.25000 1.00000
  Ce7 Ce 0.62500 0.37500 0.75000 1.00000
  Ce8 Ce 0.12500 0.87500 0.75000 1.00000
  Ce9 Ce 0.75000 0.87500 0.62500 1.00000
  Ce10 Ce 0.62500 0.25000 0.37500 1.00000
  Ce11 Ce 0.12500 0.25000 0.87500 1.00000
  Ce12 Ce 0.25000 0.62500 0.87500 1.00000
  Na1 Na 0.12500 0.37500 0.25000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.37500 0.25000 0.12500 1.00000
  Na5 Na 0.50000 0.00000 0.50000 1.00000
  Na6 Na 0.50000 0.50000 0.00000 1.00000
  Na7 Na 0.12500 0.75000 0.37500 1.00000
  Na8 Na 0.75000 0.12500 0.87500 1.00000
  Na9 Na 0.75000 0.62500 0.37500 1.00000
  Na10 Na 0.37500 0.12500 0.75000 1.00000
  Na11 Na 0.62500 0.87500 0.25000 1.00000
  Na12 Na 0.50000 0.50000 0.50000 1.00000
  Na13 Na 0.50000 0.00000 0.00000 1.00000
  Na14 Na 0.00000 0.00000 0.50000 1.00000
  Na15 Na 0.25000 0.37500 0.62500 1.00000
  Na16 Na 0.25000 0.87500 0.12500 1.00000
  Na17 Na 0.00000 0.50000 0.50000 1.00000
  Na18 Na 0.87500 0.25000 0.62500 1.00000
  Na19 Na 0.62500 0.75000 0.87500 1.00000
  Na20 Na 0.87500 0.62500 0.75000 1.00000
  Br1 Br 0.72222 0.13105 0.04720 1.00000
  Br2 Br 0.32498 0.54720 0.41615 1.00000
  Br3 Br 0.95280 0.36895 0.27778 1.00000
  Br4 Br 0.54720 0.22222 0.13105 1.00000
  Br5 Br 0.59117 0.72222 0.67502 1.00000
  Br6 Br 0.95280 0.58385 0.17502 1.00000
  Br7 Br 0.32498 0.77778 0.40883 1.00000
  Br8 Br 0.08385 0.90883 0.13105 1.00000
  Br9 Br 0.58385 0.95280 0.67502 1.00000
  Br10 Br 0.72222 0.59117 0.17502 1.00000
  Br11 Br 0.77778 0.45280 0.36895 1.00000
  Br12 Br 0.82498 0.91615 0.04720 1.00000
  Br13 Br 0.13105 0.72222 0.54720 1.00000
  Br14 Br 0.36895 0.41615 0.09117 1.00000
  Br15 Br 0.09117 0.91615 0.36895 1.00000
  Br16 Br 0.40883 0.13105 0.58385 1.00000
  Br17 Br 0.09117 0.17502 0.22222 1.00000
  Br18 Br 0.45280 0.67502 0.08385 1.00000
  Br19 Br 0.82498 0.90883 0.27778 1.00000
  Br20 Br 0.13105 0.40883 0.08385 1.00000
  Br21 Br 0.36895 0.95280 0.77778 1.00000
  Br22 Br 0.58385 0.63105 0.40883 1.00000
  Br23 Br 0.91615 0.82498 0.54720 1.00000
  Br24 Br 0.77778 0.32498 0.90883 1.00000
  Br25 Br 0.41615 0.36895 0.59117 1.00000
  Br26 Br 0.08385 0.17502 0.45280 1.00000
  Br27 Br 0.22222 0.67502 0.09117 1.00000
  Br28 Br 0.17502 0.09117 0.72222 1.00000
  Br29 Br 0.63105 0.04720 0.22222 1.00000
  Br30 Br 0.86895 0.59117 0.91615 1.00000
  Br31 Br 0.54720 0.32498 0.91615 1.00000
  Br32 Br 0.59117 0.86895 0.41615 1.00000
  Br33 Br 0.90883 0.82498 0.77778 1.00000
  Br34 Br 0.90883 0.08385 0.63105 1.00000
  Br35 Br 0.86895 0.27778 0.45280 1.00000
  Br36 Br 0.17502 0.08385 0.95280 1.00000
  Br37 Br 0.63105 0.58385 0.90883 1.00000
  Br38 Br 0.41615 0.04720 0.32498 1.00000
  Br39 Br 0.27778 0.40883 0.82498 1.00000
  Br40 Br 0.22222 0.54720 0.63105 1.00000
  Br41 Br 0.91615 0.09117 0.86895 1.00000
  Br42 Br 0.67502 0.22222 0.59117 1.00000
  Br43 Br 0.45280 0.77778 0.86895 1.00000
  Br44 Br 0.04720 0.41615 0.82498 1.00000
  Br45 Br 0.40883 0.27778 0.32498 1.00000
  Br46 Br 0.04720 0.63105 0.72222 1.00000
  Br47 Br 0.67502 0.45280 0.58385 1.00000
  Br48 Br 0.27778 0.86895 0.95280 1.00000
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