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Na4Pm3ScO8

Alexandria ALEX

Alex-ID: agm004713428 · 空间群: R-3m (#166)

基础信息

化学式
Na4Pm3ScO8
Alex-ID
agm004713428
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
233.38
ų
晶胞参数 a
6.9378
Å
晶胞参数 b
6.8845
Å
晶胞参数 c
6.9374
Å
α 角
120.26
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na4Pm3ScO8
Na
4.00 · 25.0%
Pm
3.00 · 18.8%
Sc
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0590
eV/atom
形成能
-3.0159
eV/atom
校正后总能量
-113.7794
eV
原始总能量
-108.1610
eV

电子结构

间接带隙
3.6998
eV
直接带隙
3.6998
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

NaPmO2 NaScO2

计算时间

2023-02-05 02:09:12.655893

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: agm004713428).

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 agm004713428
data_agm004713428
_cell_length_a     6.93783
_cell_length_b     6.88449
_cell_length_c     6.93736
_cell_angle_alpha  120.25589
_cell_angle_beta   120.00223
_cell_angle_gamma  90.00000
_cell_volume       233.38280
_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 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22691 0.70998 0.98306 1.00000
  O2 O 0.22690 0.70997 0.45381 1.00000
  O3 O 0.26064 0.28191 0.52128 1.00000
  O4 O 0.75615 0.70998 0.98306 1.00000
  O5 O 0.24385 0.29002 0.01694 1.00000
  O6 O 0.73936 0.71809 0.47872 1.00000
  O7 O 0.77310 0.29003 0.54619 1.00000
  O8 O 0.77309 0.29002 0.01694 1.00000
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