LiVCrP2(HO5)2

Alexandria ALEX

Alex-ID: agm006226897 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiVCrP2(HO5)2

Alex-ID

agm006226897

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

543.09

Å³

晶胞参数 a

5.2750

晶胞参数 b

7.3972

晶胞参数 c

14.5535

α 角

92.38

β 角

93.50

γ 角

106.27

组成

元素组成（原子分数）

组成信息

化学式

LiVCrP2(HO5)2

3.00 · 5.9%

6.00 · 11.8%

30.00 · 58.8%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-2.4198

eV/atom

校正后总能量

-386.0214

原始总能量

-353.8677

电子结构

间接带隙

1.4102

直接带隙

1.4102

费米能级态密度

-0.0004

总磁矩

11.9990

μB

其他信息

原型 ID

ABCD2E2F10_11_spg1

分解产物

LiVCrP2(HO5)2

计算时间

2024-11-07 12:50:46

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: agm006226897).

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 agm006226897
data_agm006226897
_cell_length_a     5.27505
_cell_length_b     7.39715
_cell_length_c     14.55346
_cell_angle_alpha  92.38023
_cell_angle_beta   93.50388
_cell_angle_gamma  106.27447
_cell_volume       543.08621
_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
  Li1 Li 0.21501 0.07472 0.18125 1.00000
  Li2 Li 0.45045 0.59278 0.48399 1.00000
  Li3 Li 0.77535 0.92894 0.81674 1.00000
  V1 V 0.66510 0.66095 0.16582 1.00000
  V2 V 0.00108 0.00619 0.49998 1.00000
  V3 V 0.33453 0.33940 0.83312 1.00000
  Cr1 Cr 0.99936 0.00029 0.99926 1.00000
  Cr2 Cr 0.33309 0.33380 0.33286 1.00000
  Cr3 Cr 0.66341 0.66317 0.66575 1.00000
  P1 P 0.60280 0.26792 0.03476 1.00000
  P2 P 0.72722 0.06215 0.29793 1.00000
  P3 P 0.93926 0.60545 0.36795 1.00000
  P4 P 0.05858 0.39921 0.63128 1.00000
  P5 P 0.26762 0.93860 0.70169 1.00000
  P6 P 0.39656 0.73247 0.96443 1.00000
  H1 H 0.11278 0.77096 0.10301 1.00000
  H2 H 0.20959 0.53655 0.21715 1.00000
  H3 H 0.45682 0.13209 0.44930 1.00000
  H4 H 0.55316 0.89500 0.56251 1.00000
  H5 H 0.79024 0.46223 0.78163 1.00000
  H6 H 0.88723 0.23107 0.89667 1.00000
  O1 O 0.78809 0.14868 0.05922 1.00000
  O2 O 0.32207 0.17902 0.06488 1.00000
  O3 O 0.40371 0.70550 0.07066 1.00000
  O4 O 0.71546 0.46557 0.08834 1.00000
  O5 O 0.98006 0.84157 0.11200 1.00000
  O6 O 0.00520 0.16138 0.26846 1.00000
  O7 O 0.37097 0.49329 0.22281 1.00000
  O8 O 0.52418 0.16938 0.27087 1.00000
  O9 O 0.73407 0.04449 0.40434 1.00000
  O10 O 0.62721 0.86620 0.24460 1.00000
  O11 O 0.93346 0.62410 0.26175 1.00000
  O12 O 0.14172 0.49783 0.39499 1.00000
  O13 O 0.29495 0.17464 0.44328 1.00000
  O14 O 0.66106 0.50643 0.39722 1.00000
  O15 O 0.03976 0.80123 0.42173 1.00000
  O16 O 0.95169 0.19917 0.57947 1.00000
  O17 O 0.33676 0.49209 0.60007 1.00000
  O18 O 0.68614 0.82457 0.55341 1.00000
  O19 O 0.86727 0.51277 0.60516 1.00000
  O20 O 0.06910 0.37639 0.73745 1.00000
  O21 O 0.37418 0.13248 0.75676 1.00000
  O22 O 0.26599 0.96166 0.59541 1.00000
  O23 O 0.46481 0.82605 0.72748 1.00000
  O24 O 0.62902 0.50570 0.77612 1.00000
  O25 O 0.98663 0.84457 0.72964 1.00000
  O26 O 0.01837 0.15934 0.88709 1.00000
  O27 O 0.28440 0.53472 0.91140 1.00000
  O28 O 0.59716 0.29596 0.92887 1.00000
  O29 O 0.67672 0.82196 0.93391 1.00000
  O30 O 0.21085 0.85144 0.94019 1.00000

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