VH3(C2O3)2

Alexandria ALEX

Alex-ID: agm005272767 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

VH3(C2O3)2

Alex-ID

agm005272767

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

655.83

Å³

晶胞参数 a

8.3531

晶胞参数 b

8.4511

晶胞参数 c

9.5487

α 角

90.00

β 角

103.36

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

VH3(C2O3)2

4.00 · 7.1%

12.00 · 21.4%

16.00 · 28.6%

24.00 · 42.9%

能量与稳定性

凸包上方能量

0.1720

eV/atom

形成能

-1.2935

eV/atom

校正后总能量

-414.3658

原始总能量

-390.7829

电子结构

间接带隙

1.8675

直接带隙

1.8821

费米能级态密度

0.0000

总磁矩

7.8872

μB

其他信息

原型 ID

AB3C4D6_32_spg14

分解产物

H2O VHO2 C CO2

计算时间

2024-10-19 06:12:43

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: agm005272767).

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 agm005272767
data_agm005272767
_cell_length_a     8.35314
_cell_length_b     8.45110
_cell_length_c     9.54870
_cell_angle_alpha  90.00000
_cell_angle_beta   103.36085
_cell_angle_gamma  90.00000
_cell_volume       655.82891
_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
  V1 V 0.13931 0.44089 0.12640 1.00000
  V2 V 0.86069 0.55911 0.87360 1.00000
  V3 V 0.86069 0.94089 0.37360 1.00000
  V4 V 0.13931 0.05911 0.62640 1.00000
  H1 H 0.39281 0.22715 0.14960 1.00000
  H2 H 0.60719 0.77285 0.85040 1.00000
  H3 H 0.60719 0.72715 0.35040 1.00000
  H4 H 0.39281 0.27285 0.64960 1.00000
  H5 H 0.10217 0.13129 0.34947 1.00000
  H6 H 0.89783 0.86871 0.65053 1.00000
  H7 H 0.89783 0.63129 0.15053 1.00000
  H8 H 0.10217 0.36871 0.84947 1.00000
  H9 H 0.46107 0.40127 0.20973 1.00000
  H10 H 0.53893 0.59873 0.79027 1.00000
  H11 H 0.53893 0.90127 0.29027 1.00000
  H12 H 0.46107 0.09873 0.70973 1.00000
  C1 C 0.19153 0.52723 0.43874 1.00000
  C2 C 0.80847 0.47277 0.56126 1.00000
  C3 C 0.80847 0.02723 0.06126 1.00000
  C4 C 0.19153 0.97277 0.93874 1.00000
  C5 C 0.22028 0.78197 0.07802 1.00000
  C6 C 0.77972 0.21803 0.92198 1.00000
  C7 C 0.77972 0.28197 0.42198 1.00000
  C8 C 0.22028 0.71803 0.57802 1.00000
  C9 C 0.30113 0.56108 0.57993 1.00000
  C10 C 0.69887 0.43892 0.42007 1.00000
  C11 C 0.69887 0.06108 0.92007 1.00000
  C12 C 0.30113 0.93892 0.07993 1.00000
  C13 C 0.10041 0.67194 0.44612 1.00000
  C14 C 0.89959 0.32806 0.55388 1.00000
  C15 C 0.89959 0.17194 0.05388 1.00000
  C16 C 0.10041 0.82806 0.94612 1.00000
  O1 O 0.18214 0.41766 0.34648 1.00000
  O2 O 0.81786 0.58234 0.65352 1.00000
  O3 O 0.81786 0.91766 0.15352 1.00000
  O4 O 0.18214 0.08234 0.84648 1.00000
  O5 O 0.03319 0.22394 0.13270 1.00000
  O6 O 0.96681 0.77606 0.86730 1.00000
  O7 O 0.96681 0.72394 0.36730 1.00000
  O8 O 0.03319 0.27606 0.63270 1.00000
  O9 O 0.08638 0.04225 0.41058 1.00000
  O10 O 0.91362 0.95775 0.58942 1.00000
  O11 O 0.91362 0.54225 0.08942 1.00000
  O12 O 0.08638 0.45775 0.91058 1.00000
  O13 O 0.25131 0.66139 0.15763 1.00000
  O14 O 0.74869 0.33861 0.84237 1.00000
  O15 O 0.74869 0.16139 0.34237 1.00000
  O16 O 0.25131 0.83861 0.65763 1.00000
  O17 O 0.37043 0.34299 0.14117 1.00000
  O18 O 0.62957 0.65701 0.85883 1.00000
  O19 O 0.62957 0.84299 0.35883 1.00000
  O20 O 0.37043 0.15701 0.64117 1.00000
  O21 O 0.41225 0.01249 0.16575 1.00000
  O22 O 0.58775 0.98751 0.83425 1.00000
  O23 O 0.58775 0.51249 0.33425 1.00000
  O24 O 0.41225 0.48751 0.66575 1.00000

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