MgV4Sb2(PO4)6

Alexandria ALEX

Alex-ID: agm005234150 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

MgV4Sb2(PO4)6

Alex-ID

agm005234150

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

498.98

Å³

晶胞参数 a

8.9856

晶胞参数 b

8.8513

晶胞参数 c

8.9857

α 角

59.66

β 角

59.03

γ 角

59.66

组成

元素组成（原子分数）

组成信息

化学式

MgV4Sb2(PO4)6

1.00 · 2.7%

4.00 · 10.8%

2.00 · 5.4%

6.00 · 16.2%

24.00 · 64.9%

能量与稳定性

凸包上方能量

0.0846

eV/atom

形成能

-2.5264

eV/atom

校正后总能量

-291.2474

原始总能量

-267.6645

电子结构

间接带隙

0.6341

直接带隙

0.6341

费米能级态密度

-0.5037

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C4D6E24_3_spg5

分解产物

VPO4 SbPO4 Mg3(PO4)2 Sb

计算时间

2024-10-13 04:40:00

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: agm005234150).

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 agm005234150
data_agm005234150
_cell_length_a     8.98561
_cell_length_b     8.85127
_cell_length_c     8.98565
_cell_angle_alpha  59.65786
_cell_angle_beta   59.03493
_cell_angle_gamma  59.65746
_cell_volume       498.98257
_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
  Mg1 Mg 0.35803 0.75001 0.14196 1.00000
  V1 V 0.14233 0.14846 0.14804 1.00000
  V2 V 0.35196 0.35155 0.35765 1.00000
  V3 V 0.65554 0.65014 0.64136 1.00000
  V4 V 0.85864 0.84985 0.84448 1.00000
  Sb1 Sb 0.97368 0.00860 0.99065 1.00000
  Sb2 Sb 0.50936 0.49138 0.52632 1.00000
  P1 P 0.04216 0.75000 0.45783 1.00000
  P2 P 0.46780 0.03476 0.74510 1.00000
  P3 P 0.75490 0.46525 0.03220 1.00000
  P4 P 0.25312 0.56341 0.95979 1.00000
  P5 P 0.54021 0.93659 0.24688 1.00000
  P6 P 0.95336 0.24999 0.54664 1.00000
  O1 O 0.09927 0.30477 0.52309 1.00000
  O2 O 0.30499 0.57296 0.09319 1.00000
  O3 O 0.07258 0.90199 0.26066 1.00000
  O4 O 0.48025 0.10558 0.29011 1.00000
  O5 O 0.00810 0.81126 0.60632 1.00000
  O6 O 0.23934 0.59800 0.42743 1.00000
  O7 O 0.29247 0.01102 0.92581 1.00000
  O8 O 0.42401 0.23310 0.60495 1.00000
  O9 O 0.20989 0.39442 0.01976 1.00000
  O10 O 0.57418 0.48903 0.20751 1.00000
  O11 O 0.08908 0.75259 0.92178 1.00000
  O12 O 0.40681 0.92705 0.19500 1.00000
  O13 O 0.62154 0.99894 0.79866 1.00000
  O14 O 0.89502 0.26690 0.07602 1.00000
  O15 O 0.41693 0.57687 0.76381 1.00000
  O16 O 0.83488 0.60742 0.98621 1.00000
  O17 O 0.57819 0.74741 0.41093 1.00000
  O18 O 0.73620 0.92309 0.08309 1.00000
  O19 O 0.75611 0.41135 0.57952 1.00000
  O20 O 0.97689 0.19521 0.40075 1.00000
  O21 O 0.51379 0.89258 0.66514 1.00000
  O22 O 0.92047 0.08865 0.74389 1.00000
  O23 O 0.70135 0.50108 0.87845 1.00000
  O24 O 0.89369 0.68874 0.49187 1.00000

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