BaLiV2Ni3(HO5)2

Alexandria ALEX

Alex-ID: agm005284679 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

BaLiV2Ni3(HO5)2

Alex-ID

agm005284679

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

216.23

Å³

晶胞参数 a

5.9406

晶胞参数 b

5.9406

晶胞参数 c

7.3078

α 角

76.67

β 角

76.67

γ 角

60.45

组成

元素组成（原子分数）

组成信息

化学式

BaLiV2Ni3(HO5)2

1.00 · 5.3%

2.00 · 10.5%

3.00 · 15.8%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.1293

eV/atom

形成能

-1.8493

eV/atom

校正后总能量

-130.6241

原始总能量

-113.7452

电子结构

间接带隙

1.3048

直接带隙

1.3255

费米能级态密度

-0.0010

总磁矩

7.0000

μB

其他信息

原型 ID

ABC2D2E3F10_14_spg8

分解产物

Ni(HO)2 Ba5V3HO13 BaV2Ni3(HO5)2 Li3VO4 Ni

计算时间

2023-05-07 20:28:53.266548

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: agm005284679).

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 agm005284679
data_agm005284679
_cell_length_a     5.94062
_cell_length_b     5.94062
_cell_length_c     7.30776
_cell_angle_alpha  76.67352
_cell_angle_beta   76.67352
_cell_angle_gamma  60.45206
_cell_volume       216.22576
_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
  Ba1 Ba 0.88806 0.88806 0.52115 1.00000
  Li1 Li 0.19009 0.19009 0.30914 1.00000
  V1 V 0.46628 0.46628 0.25632 1.00000
  V2 V 0.54341 0.54341 0.74426 1.00000
  Ni1 Ni 0.00900 0.00900 0.00502 1.00000
  Ni2 Ni 0.50681 0.01086 0.98826 1.00000
  Ni3 Ni 0.01086 0.50681 0.98826 1.00000
  H1 H 0.74026 0.74026 0.26297 1.00000
  H2 H 0.23427 0.23427 0.70638 1.00000
  O1 O 0.29380 0.83287 0.19537 1.00000
  O2 O 0.83287 0.29380 0.19537 1.00000
  O3 O 0.71375 0.19791 0.79868 1.00000
  O4 O 0.19791 0.71375 0.79868 1.00000
  O5 O 0.34554 0.34554 0.10683 1.00000
  O6 O 0.68120 0.68120 0.84565 1.00000
  O7 O 0.62374 0.62374 0.50456 1.00000
  O8 O 0.33260 0.33260 0.47001 1.00000
  O9 O 0.80964 0.80964 0.13991 1.00000
  O10 O 0.19844 0.19844 0.84679 1.00000

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