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BaMn2P2O9

Alexandria ALEX

Alex-ID: agm005239824 · 空间群: C2 (#5)

基础信息

化学式
BaMn2P2O9
Alex-ID
agm005239824
元素数
4
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
195.58
ų
晶胞参数 a
5.1682
Å
晶胞参数 b
5.1682
Å
晶胞参数 c
8.6314
Å
α 角
85.89
°
β 角
85.89
°
γ 角
58.35
°

组成

元素组成(原子分数)
组成信息
化学式
BaMn2P2O9
Ba
1.00 · 7.1%
Mn
2.00 · 14.3%
P
2.00 · 14.3%
O
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-2.6581
eV/atom
校正后总能量
-112.9189
eV
原始总能量
-103.2366
eV

电子结构

间接带隙
1.1717
eV
直接带隙
1.1723
eV
费米能级态密度
-0.0067
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C2D9_53_spg5

分解产物

BaMn10O20 BaMn(PO4)2 Ba2P2O7 BaMn3(PO4)3

计算时间

2023-05-06 21:05:05.024577

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: agm005239824).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005239824
data_agm005239824
_cell_length_a     5.16815
_cell_length_b     5.16815
_cell_length_c     8.63135
_cell_angle_alpha  85.89286
_cell_angle_beta   85.89286
_cell_angle_gamma  58.34649
_cell_volume       195.58417
_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 0.08459 0.91541 0.00000 1.00000
  Mn1 Mn 0.44681 0.25754 0.61853 1.00000
  Mn2 Mn 0.74246 0.55319 0.38147 1.00000
  P1 P 0.44355 0.22525 0.25562 1.00000
  P2 P 0.77475 0.55645 0.74438 1.00000
  O1 O 0.41656 0.58344 0.50000 1.00000
  O2 O 0.52813 0.04290 0.41749 1.00000
  O3 O 0.95710 0.47187 0.58251 1.00000
  O4 O 0.65926 0.35261 0.21637 1.00000
  O5 O 0.64739 0.34074 0.78363 1.00000
  O6 O 0.50957 0.99530 0.13415 1.00000
  O7 O 0.00470 0.49043 0.86585 1.00000
  O8 O 0.50472 0.89157 0.74341 1.00000
  O9 O 0.10843 0.49528 0.25659 1.00000
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