BaMnV(PO4)2

Alexandria ALEX

Alex-ID: agm010923673 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaMnV(PO4)2

Alex-ID

agm010923673

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

355.24

Å³

晶胞参数 a

5.6827

晶胞参数 b

7.1383

晶胞参数 c

9.8576

α 角

67.67

β 角

73.90

γ 角

82.47

组成

元素组成（原子分数）

组成信息

化学式

BaMnV(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0156

eV/atom

形成能

-2.7995

eV/atom

校正后总能量

-214.1790

原始总能量

-196.2167

电子结构

间接带隙

2.0485

直接带隙

2.0546

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

ABCD2E8_28_spg2

分解产物

V2PO5 Ba2P2O7 BaMn2(PO4)2 V2O3 V4P3

计算时间

2025-02-28 05:01:55

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: agm010923673).

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 agm010923673
data_agm010923673
_cell_length_a     5.68268
_cell_length_b     7.13828
_cell_length_c     9.85760
_cell_angle_alpha  67.67217
_cell_angle_beta   73.90359
_cell_angle_gamma  82.46918
_cell_volume       355.23906
_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 0.25704 0.25257 0.94559 1.00000
  Ba2 Ba 0.74296 0.74743 0.05441 1.00000
  Mn1 Mn 0.99988 0.25898 0.34423 1.00000
  Mn2 Mn 0.00012 0.74102 0.65577 1.00000
  V1 V 0.64472 0.70926 0.43936 1.00000
  V2 V 0.35528 0.29074 0.56064 1.00000
  P1 P 0.39090 0.81161 0.75642 1.00000
  P2 P 0.60910 0.18839 0.24358 1.00000
  P3 P 0.84606 0.27888 0.69081 1.00000
  P4 P 0.15394 0.72112 0.30919 1.00000
  O1 O 0.82706 0.32531 0.13123 1.00000
  O2 O 0.63969 0.72111 0.79402 1.00000
  O3 O 0.65233 0.97242 0.23998 1.00000
  O4 O 0.95989 0.57879 0.31190 1.00000
  O5 O 0.36031 0.27889 0.20598 1.00000
  O6 O 0.00408 0.83012 0.42086 1.00000
  O7 O 0.99592 0.16988 0.57914 1.00000
  O8 O 0.24716 0.86475 0.14638 1.00000
  O9 O 0.34767 0.02758 0.76002 1.00000
  O10 O 0.75284 0.13525 0.85362 1.00000
  O11 O 0.17294 0.67469 0.86877 1.00000
  O12 O 0.38051 0.81271 0.59865 1.00000
  O13 O 0.61949 0.18729 0.40135 1.00000
  O14 O 0.63085 0.40946 0.62634 1.00000
  O15 O 0.04011 0.42121 0.68810 1.00000
  O16 O 0.36915 0.59054 0.37366 1.00000

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