BaMnV(P2O7)2

Alexandria ALEX

Alex-ID: agm011035403 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaMnV(P2O7)2

Alex-ID

agm011035403

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

292.95

Å³

晶胞参数 a

5.0070

晶胞参数 b

7.2818

晶胞参数 c

8.3319

α 角

86.61

β 角

86.92

γ 角

75.19

组成

元素组成（原子分数）

组成信息

化学式

BaMnV(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0535

eV/atom

形成能

-2.7313

eV/atom

校正后总能量

-168.6236

原始总能量

-155.4287

电子结构

间接带隙

0.8249

直接带隙

0.8396

费米能级态密度

-0.1330

总磁矩

6.0000

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

Mn(PO3)2 BaV(PO4)2

计算时间

2025-01-18 18:29:11

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: agm011035403).

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 agm011035403
data_agm011035403
_cell_length_a     5.00703
_cell_length_b     7.28180
_cell_length_c     8.33189
_cell_angle_alpha  86.60557
_cell_angle_beta   86.92490
_cell_angle_gamma  75.19354
_cell_volume       292.94606
_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 0.14968 0.22862 0.46942 1.00000
  Mn1 Mn 0.21423 0.25951 0.00485 1.00000
  V1 V 0.77298 0.73806 0.50497 1.00000
  P1 P 0.62571 0.48445 0.20339 1.00000
  P2 P 0.72990 0.12855 0.76172 1.00000
  P3 P 0.27276 0.85702 0.24890 1.00000
  P4 P 0.36156 0.52242 0.71491 1.00000
  O1 O 0.02844 0.79035 0.32325 1.00000
  O2 O 0.78127 0.98063 0.63302 1.00000
  O3 O 0.86372 0.42235 0.08138 1.00000
  O4 O 0.72596 0.50955 0.37149 1.00000
  O5 O 0.53446 0.66570 0.68675 1.00000
  O6 O 0.45615 0.89384 0.38271 1.00000
  O7 O 0.46072 0.69870 0.13816 1.00000
  O8 O 0.54409 0.31510 0.65400 1.00000
  O9 O 0.54601 0.09677 0.90819 1.00000
  O10 O 0.42615 0.35684 0.21564 1.00000
  O11 O 0.28645 0.48681 0.89174 1.00000
  O12 O 0.11296 0.56200 0.60613 1.00000
  O13 O 0.16804 0.04393 0.15114 1.00000
  O14 O 0.99426 0.18088 0.79815 1.00000

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