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Ba2MnCoPO3

Alexandria ALEX

Alex-ID: agm010865670 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
Ba2MnCoPO3
Alex-ID
agm010865670
元素数
5
位点数
16
空间群
P4/nmm (#129)
晶系
tetragonal
体积
275.88
ų
晶胞参数 a
4.0275
Å
晶胞参数 b
4.0275
Å
晶胞参数 c
17.0081
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2MnCoPO3
Ba
4.00 · 25.0%
Mn
2.00 · 12.5%
Co
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2936
eV/atom
形成能
-1.9087
eV/atom
校正后总能量
-111.3852
eV
原始总能量
-100.0617
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
4.6097
总磁矩
10.2817
μB

其他信息

原型 ID

ABCD2E3_49_spg129

分解产物

Mn3Co2 BaO MnCoP Ba3(PO4)2 Co

计算时间

2024-08-25 00:01:53.298440

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: agm010865670).

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 agm010865670
data_agm010865670
_cell_length_a     4.02746
_cell_length_b     4.02746
_cell_length_c     17.00814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.87959
_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 0.00000 0.50000 0.81661 1.00000
  Ba2 Ba 0.50000 0.00000 0.18339 1.00000
  Ba3 Ba 0.00000 0.50000 0.58514 1.00000
  Ba4 Ba 0.50000 0.00000 0.41486 1.00000
  Mn1 Mn 0.50000 0.00000 0.69457 1.00000
  Mn2 Mn 0.00000 0.50000 0.30543 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.94538 1.00000
  P2 P 0.00000 0.50000 0.05462 1.00000
  O1 O 0.00000 0.00000 0.71734 1.00000
  O2 O 0.50000 0.50000 0.71734 1.00000
  O3 O 0.50000 0.50000 0.28266 1.00000
  O4 O 0.00000 0.00000 0.28266 1.00000
  O5 O 0.50000 0.00000 0.57347 1.00000
  O6 O 0.00000 0.50000 0.42653 1.00000
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