BaMnV(P2O7)2

Alexandria ALEX

Alex-ID: agm011027082 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaMnV(P2O7)2

Alex-ID

agm011027082

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

290.36

Å³

晶胞参数 a

4.8906

晶胞参数 b

7.3632

晶胞参数 c

8.3518

α 角

86.60

β 角

88.75

γ 角

75.28

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

0.0494

eV/atom

形成能

-2.7355

eV/atom

校正后总能量

-168.7110

原始总能量

-155.5161

电子结构

间接带隙

0.6308

直接带隙

0.6516

费米能级态密度

-0.2757

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

2024-04-09 12:31:41

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: agm011027082).

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 agm011027082
data_agm011027082
_cell_length_a     4.89057
_cell_length_b     7.36322
_cell_length_c     8.35184
_cell_angle_alpha  86.59595
_cell_angle_beta   88.74680
_cell_angle_gamma  75.27963
_cell_volume       290.36094
_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 0.17528 0.22141 0.97094 1.00000
  Mn1 Mn 0.78158 0.73144 0.00590 1.00000
  V1 V 0.21192 0.26540 0.50392 1.00000
  P1 P 0.37619 0.52979 0.21314 1.00000
  P2 P 0.24886 0.85088 0.75520 1.00000
  P3 P 0.75008 0.13506 0.26946 1.00000
  P4 P 0.60732 0.47801 0.69538 1.00000
  O1 O 0.02610 0.18700 0.30783 1.00000
  O2 O 0.17106 0.03855 0.66022 1.00000
  O3 O 0.13925 0.56619 0.08606 1.00000
  O4 O 0.27335 0.50529 0.38217 1.00000
  O5 O 0.39597 0.35259 0.69456 1.00000
  O6 O 0.57539 0.10500 0.41661 1.00000
  O7 O 0.56266 0.32264 0.16242 1.00000
  O8 O 0.43205 0.69352 0.64582 1.00000
  O9 O 0.42984 0.87047 0.90171 1.00000
  O10 O 0.56680 0.66501 0.19069 1.00000
  O11 O 0.71619 0.47914 0.86567 1.00000
  O12 O 0.83658 0.42602 0.56954 1.00000
  O13 O 0.79872 0.99410 0.13851 1.00000
  O14 O 0.98040 0.79560 0.81418 1.00000

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