Ca2V3P6HO22

Alexandria ALEX

Alex-ID: agm006299485 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2V3P6HO22

Alex-ID

agm006299485

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

421.59

Å³

晶胞参数 a

4.8705

晶胞参数 b

7.6386

晶胞参数 c

11.3431

α 角

88.64

β 角

89.90

γ 角

87.86

组成

元素组成（原子分数）

组成信息

化学式

Ca2V3P6HO22

2.00 · 5.9%

3.00 · 8.8%

6.00 · 17.6%

1.00 · 2.9%

22.00 · 64.7%

能量与稳定性

凸包上方能量

0.0074

eV/atom

形成能

-2.7962

eV/atom

校正后总能量

-271.2102

原始总能量

-250.7138

电子结构

间接带隙

1.9052

直接带隙

1.9112

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C3D6E22_0_spg2

分解产物

CaV2P3HO12 CaP2H2O7 Ca2P2O7 CaV2(P2O7)2

计算时间

2024-12-03 08:34:29

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: agm006299485).

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 agm006299485
data_agm006299485
_cell_length_a     4.87050
_cell_length_b     7.63859
_cell_length_c     11.34311
_cell_angle_alpha  88.64408
_cell_angle_beta   89.89989
_cell_angle_gamma  87.86302
_cell_volume       421.59457
_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
  Ca1 Ca 0.25398 0.00093 0.19181 1.00000
  Ca2 Ca 0.74602 0.99907 0.80819 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.26580 0.52336 0.19608 1.00000
  V3 V 0.73420 0.47664 0.80392 1.00000
  P1 P 0.79268 0.27688 0.06620 1.00000
  P2 P 0.20732 0.72312 0.93380 1.00000
  P3 P 0.74711 0.71723 0.33534 1.00000
  P4 P 0.25289 0.28277 0.66466 1.00000
  P5 P 0.47625 0.25184 0.42299 1.00000
  P6 P 0.52375 0.74816 0.57701 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.07305 0.30107 0.12773 1.00000
  O2 O 0.92695 0.69893 0.87227 1.00000
  O3 O 0.59708 0.44322 0.09024 1.00000
  O4 O 0.40292 0.55678 0.90976 1.00000
  O5 O 0.67560 0.10341 0.10793 1.00000
  O6 O 0.32440 0.89659 0.89207 1.00000
  O7 O 0.82600 0.28174 0.92826 1.00000
  O8 O 0.17400 0.71826 0.07174 1.00000
  O9 O 0.88549 0.89496 0.34125 1.00000
  O10 O 0.11451 0.10504 0.65875 1.00000
  O11 O 0.93666 0.57370 0.28914 1.00000
  O12 O 0.06334 0.42630 0.71086 1.00000
  O13 O 0.32292 0.34582 0.53181 1.00000
  O14 O 0.67708 0.65418 0.46819 1.00000
  O15 O 0.47690 0.73706 0.26507 1.00000
  O16 O 0.52310 0.26294 0.73493 1.00000
  O17 O 0.31566 0.08571 0.39697 1.00000
  O18 O 0.68434 0.91429 0.60303 1.00000
  O19 O 0.77391 0.21456 0.45780 1.00000
  O20 O 0.22609 0.78544 0.54220 1.00000
  O21 O 0.44696 0.37629 0.31833 1.00000
  O22 O 0.55304 0.62371 0.68167 1.00000

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