LiMnV3Cr(PO4)6

Alexandria ALEX

Alex-ID: agm010377905 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

LiMnV3Cr(PO4)6

Alex-ID

agm010377905

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

448.01

Å³

晶胞参数 a

8.5825

晶胞参数 b

8.5825

晶胞参数 c

8.5825

α 角

60.10

β 角

60.10

γ 角

60.10

组成

元素组成（原子分数）

组成信息

化学式

LiMnV3Cr(PO4)6

1.00 · 2.8%

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0141

eV/atom

形成能

-2.6284

eV/atom

校正后总能量

-294.1421

原始总能量

-268.5473

电子结构

间接带隙

1.2962

直接带隙

1.2962

费米能级态密度

-0.0024

总磁矩

10.9991

μB

其他信息

原型 ID

ABCD3E6F24_1_spg146

分解产物

Mn2V3Cr(PO4)6 VP2O7 CrPO4 VPO4 Li24Mn11CrO36

计算时间

2025-02-27 17:00:50

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: agm010377905).

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 agm010377905
data_agm010377905
_cell_length_a     8.58246
_cell_length_b     8.58246
_cell_length_c     8.58246
_cell_angle_alpha  60.09828
_cell_angle_beta   60.09828
_cell_angle_gamma  60.09828
_cell_volume       448.00870
_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 0.99967 0.99967 0.99967 1.00000
  Mn1 Mn 0.50003 0.50003 0.50003 1.00000
  V1 V 0.14071 0.14071 0.14071 1.00000
  V2 V 0.35548 0.35548 0.35548 1.00000
  V3 V 0.85900 0.85900 0.85900 1.00000
  Cr1 Cr 0.64264 0.64264 0.64264 1.00000
  P1 P 0.04000 0.75018 0.46090 1.00000
  P2 P 0.54013 0.95866 0.24799 1.00000
  P3 P 0.24799 0.54013 0.95866 1.00000
  P4 P 0.75018 0.46090 0.04000 1.00000
  P5 P 0.46090 0.04000 0.75018 1.00000
  P6 P 0.95866 0.24799 0.54013 1.00000
  O1 O 0.06681 0.91393 0.26680 1.00000
  O2 O 0.00691 0.80360 0.62514 1.00000
  O3 O 0.08328 0.73304 0.94392 1.00000
  O4 O 0.49118 0.88068 0.69768 1.00000
  O5 O 0.23491 0.58128 0.44432 1.00000
  O6 O 0.55223 0.76638 0.41413 1.00000
  O7 O 0.73304 0.94392 0.08328 1.00000
  O8 O 0.00071 0.18676 0.37915 1.00000
  O9 O 0.30901 0.50185 0.12019 1.00000
  O10 O 0.18676 0.37915 0.00071 1.00000
  O11 O 0.12019 0.30901 0.50185 1.00000
  O12 O 0.41413 0.55223 0.76638 1.00000
  O13 O 0.58128 0.44432 0.23491 1.00000
  O14 O 0.88068 0.69768 0.49118 1.00000
  O15 O 0.80360 0.62514 0.00691 1.00000
  O16 O 0.69768 0.49118 0.88068 1.00000
  O17 O 0.26680 0.06681 0.91393 1.00000
  O18 O 0.44432 0.23491 0.58128 1.00000
  O19 O 0.76638 0.41413 0.55223 1.00000
  O20 O 0.50185 0.12019 0.30901 1.00000
  O21 O 0.37915 0.00071 0.18676 1.00000
  O22 O 0.62514 0.00691 0.80360 1.00000
  O23 O 0.91393 0.26680 0.06681 1.00000
  O24 O 0.94392 0.08328 0.73304 1.00000

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