CsNaV4(PO4)6

Alexandria ALEX

Alex-ID: agm010799007 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

CsNaV4(PO4)6

Alex-ID

agm010799007

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

470.63

Å³

晶胞参数 a

9.0980

晶胞参数 b

9.0980

晶胞参数 c

9.0980

α 角

55.01

β 角

55.01

γ 角

55.01

组成

元素组成（原子分数）

组成信息

化学式

CsNaV4(PO4)6

1.00 · 2.8%

4.00 · 11.1%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0239

eV/atom

形成能

-2.6315

eV/atom

校正后总能量

-284.8389

原始总能量

-261.2559

电子结构

间接带隙

1.0910

直接带隙

1.1134

费米能级态密度

-0.0086

总磁矩

4.0000

μB

其他信息

原型 ID

ABC4D6E24_0_spg148

分解产物

NaV2(PO4)3 CsVPO5 CsV3P5O19

计算时间

2025-01-15 13:59:36

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: agm010799007).

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 agm010799007
data_agm010799007
_cell_length_a     9.09796
_cell_length_b     9.09796
_cell_length_c     9.09796
_cell_angle_alpha  55.00600
_cell_angle_beta   55.00600
_cell_angle_gamma  55.00600
_cell_volume       470.62533
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  V1 V 0.64824 0.64824 0.64824 1.00000
  V2 V 0.15270 0.15270 0.15270 1.00000
  V3 V 0.35176 0.35176 0.35176 1.00000
  V4 V 0.84730 0.84730 0.84730 1.00000
  P1 P 0.74743 0.47100 0.03581 1.00000
  P2 P 0.03581 0.74743 0.47100 1.00000
  P3 P 0.47100 0.03581 0.74743 1.00000
  P4 P 0.96419 0.25257 0.52900 1.00000
  P5 P 0.52900 0.96419 0.25257 1.00000
  P6 P 0.25257 0.52900 0.96419 1.00000
  O1 O 0.72754 0.48786 0.86776 1.00000
  O2 O 0.86776 0.72754 0.48786 1.00000
  O3 O 0.48786 0.86776 0.72754 1.00000
  O4 O 0.98274 0.27914 0.33581 1.00000
  O5 O 0.33581 0.98274 0.27914 1.00000
  O6 O 0.27914 0.33581 0.98274 1.00000
  O7 O 0.27246 0.51214 0.13224 1.00000
  O8 O 0.13224 0.27246 0.51214 1.00000
  O9 O 0.51214 0.13224 0.27246 1.00000
  O10 O 0.01726 0.72086 0.66419 1.00000
  O11 O 0.66419 0.01726 0.72086 1.00000
  O12 O 0.72086 0.66419 0.01726 1.00000
  O13 O 0.94804 0.32039 0.04256 1.00000
  O14 O 0.04256 0.94804 0.32039 1.00000
  O15 O 0.32039 0.04256 0.94804 1.00000
  O16 O 0.77413 0.41254 0.59305 1.00000
  O17 O 0.59305 0.77413 0.41254 1.00000
  O18 O 0.41254 0.59305 0.77413 1.00000
  O19 O 0.05196 0.67961 0.95744 1.00000
  O20 O 0.95744 0.05196 0.67961 1.00000
  O21 O 0.67961 0.95744 0.05196 1.00000
  O22 O 0.22587 0.58746 0.40695 1.00000
  O23 O 0.40695 0.22587 0.58746 1.00000
  O24 O 0.58746 0.40695 0.22587 1.00000

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