NaVCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010342769 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaVCrP2(O4F)2

Alex-ID

agm010342769

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

365.76

Å³

晶胞参数 a

5.3842

晶胞参数 b

7.3713

晶胞参数 c

10.2143

α 角

106.54

β 角

94.76

γ 角

106.88

组成

元素组成（原子分数）

组成信息

化学式

NaVCrP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0259

eV/atom

形成能

-2.6995

eV/atom

校正后总能量

-227.7585

原始总能量

-209.1319

电子结构

间接带隙

1.2108

直接带隙

1.2390

费米能级态密度

-0.0024

总磁矩

7.9856

μB

其他信息

原型 ID

ABCD2E2F8_10_spg2

分解产物

NaV2(PO4)3 NaCrF4 CrPO4

计算时间

2025-02-06 07:22:28

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: agm010342769).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010342769
data_agm010342769
_cell_length_a     5.38424
_cell_length_b     7.37129
_cell_length_c     10.21430
_cell_angle_alpha  106.54255
_cell_angle_beta   94.76220
_cell_angle_gamma  106.87642
_cell_volume       365.76176
_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 0.99947 0.12636 0.33020 1.00000
  Na2 Na 0.00053 0.87364 0.66980 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.53339 0.08369 0.84317 1.00000
  P2 P 0.01850 0.57811 0.33837 1.00000
  P3 P 0.98150 0.42189 0.66163 1.00000
  P4 P 0.46661 0.91631 0.15683 1.00000
  O1 O 0.74127 0.97671 0.83885 1.00000
  O2 O 0.22133 0.46777 0.34437 1.00000
  O3 O 0.63911 0.30473 0.93355 1.00000
  O4 O 0.44757 0.06666 0.68451 1.00000
  O5 O 0.13391 0.80345 0.43491 1.00000
  O6 O 0.94914 0.57511 0.18602 1.00000
  O7 O 0.27323 0.97181 0.87932 1.00000
  O8 O 0.76205 0.46974 0.37791 1.00000
  O9 O 0.23795 0.53026 0.62209 1.00000
  O10 O 0.72677 0.02819 0.12068 1.00000
  O11 O 0.05086 0.42489 0.81398 1.00000
  O12 O 0.86609 0.19655 0.56509 1.00000
  O13 O 0.55243 0.93334 0.31549 1.00000
  O14 O 0.36089 0.69527 0.06645 1.00000
  O15 O 0.77867 0.53223 0.65563 1.00000
  O16 O 0.25873 0.02329 0.16115 1.00000
  F1 F 0.87284 0.70748 0.96509 1.00000
  F2 F 0.37069 0.20878 0.47105 1.00000
  F3 F 0.62931 0.79122 0.52895 1.00000
  F4 F 0.12716 0.29252 0.03491 1.00000

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