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Na3Cr3PtO8

Alexandria ALEX

Alex-ID: agm044454214 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na3Cr3PtO8
Alex-ID
agm044454214
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
175.30
ų
晶胞参数 a
6.0894
Å
晶胞参数 b
6.0894
Å
晶胞参数 c
6.4807
Å
α 角
62.20
°
β 角
117.80
°
γ 角
120.04
°

组成

元素组成（原子分数）
组成信息
化学式
Na3Cr3PtO8
Na
3.00 · 20.0%
Cr
3.00 · 20.0%
Pt
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0235
eV/atom
形成能
-1.9945
eV/atom
校正后总能量
-108.4977
eV
原始总能量
-96.8404
eV

电子结构

间接带隙
1.4797
eV
直接带隙
1.5073
eV
费米能级态密度
-0.0001
总磁矩
8.9972
μB

其他信息

原型 ID

AB3C3D8_88_spg12

分解产物

Na3Cr3PtO8

计算时间

2025-03-06 20:34:37

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: agm044454214).

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 agm044454214
data_agm044454214
_cell_length_a     6.08944
_cell_length_b     6.08944
_cell_length_c     6.48067
_cell_angle_alpha  62.19991
_cell_angle_beta   117.80009
_cell_angle_gamma  120.04347
_cell_volume       175.29746
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76691 0.23309 0.30217 1.00000
  O2 O 0.76538 0.72634 0.30693 1.00000
  O3 O 0.27366 0.23462 0.30693 1.00000
  O4 O 0.27277 0.72723 0.31254 1.00000
  O5 O 0.72723 0.27277 0.68746 1.00000
  O6 O 0.72634 0.76538 0.69307 1.00000
  O7 O 0.23462 0.27366 0.69307 1.00000
  O8 O 0.23309 0.76691 0.69783 1.00000
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