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Na2PmAgF6

Alexandria ALEX

Alex-ID: agm004969887 · 空间群: P2_1/c (#14)

基础信息

化学式
Na2PmAgF6
Alex-ID
agm004969887
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
336.24
ų
晶胞参数 a
6.0248
Å
晶胞参数 b
5.9937
Å
晶胞参数 c
9.3120
Å
α 角
90.00
°
β 角
89.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2PmAgF6
Na
4.00 · 20.0%
Pm
2.00 · 10.0%
Ag
2.00 · 10.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0717
eV/atom
形成能
-3.1545
eV/atom
校正后总能量
-100.6168
eV
原始总能量
-100.6168
eV

电子结构

间接带隙
3.0414
eV
直接带隙
3.1577
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_315_spg14

分解产物

NaPmF4 NaAgF2

计算时间

2022-07-23 04:09:36.482568

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: agm004969887).

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 agm004969887
data_agm004969887
_cell_length_a     6.02479
_cell_length_b     5.99373
_cell_length_c     9.31203
_cell_angle_alpha  90.00000
_cell_angle_beta   89.33603
_cell_angle_gamma  90.00000
_cell_volume       336.24393
_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 0.00258 0.98946 0.29020 1.00000
  Na2 Na 0.50258 0.51054 0.79020 1.00000
  Na3 Na 0.99742 0.01054 0.70980 1.00000
  Na4 Na 0.49742 0.48946 0.20980 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  F1 F 0.33289 0.67701 0.01059 1.00000
  F2 F 0.83289 0.82299 0.51059 1.00000
  F3 F 0.66711 0.32299 0.98941 1.00000
  F4 F 0.16711 0.17701 0.48941 1.00000
  F5 F 0.32856 0.75869 0.34818 1.00000
  F6 F 0.82856 0.74131 0.84818 1.00000
  F7 F 0.67144 0.24131 0.65182 1.00000
  F8 F 0.17144 0.25869 0.15182 1.00000
  F9 F 0.83534 0.69467 0.18064 1.00000
  F10 F 0.33534 0.80533 0.68064 1.00000
  F11 F 0.16466 0.30533 0.81936 1.00000
  F12 F 0.66466 0.19467 0.31936 1.00000
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