BaMnCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011021925 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaMnCo(P2O7)2

Alex-ID

agm011021925

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

315.69

Å³

晶胞参数 a

4.6997

晶胞参数 b

7.3819

晶胞参数 c

9.6901

α 角

99.90

β 角

90.19

γ 角

107.28

组成

元素组成（原子分数）

组成信息

化学式

BaMnCo(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

0.0485

eV/atom

形成能

-2.5442

eV/atom

校正后总能量

-162.6981

原始总能量

-149.3112

电子结构

间接带隙

0.6123

直接带隙

0.6353

费米能级态密度

-0.3652

总磁矩

1.9434

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

BaMn2(P2O7)2 CoPO4 Ba2Co3(PO3)10 CoO8 BaCoP2O7

计算时间

2024-04-14 11:00:32

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: agm011021925).

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 agm011021925
data_agm011021925
_cell_length_a     4.69968
_cell_length_b     7.38192
_cell_length_c     9.69006
_cell_angle_alpha  99.89823
_cell_angle_beta   90.19053
_cell_angle_gamma  107.28236
_cell_volume       315.68936
_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 0.62659 0.23222 0.86676 1.00000
  Mn1 Mn 0.56246 0.33176 0.44136 1.00000
  Co1 Co 0.51770 0.71515 0.03878 1.00000
  P1 P 0.91450 0.53206 0.19888 1.00000
  P2 P 0.05934 0.82154 0.84463 1.00000
  P3 P 0.95445 0.14590 0.23718 1.00000
  P4 P 0.12029 0.48138 0.66210 1.00000
  O1 O 0.28886 0.20462 0.27806 1.00000
  O2 O 0.03622 0.01169 0.81616 1.00000
  O3 O 0.64503 0.51882 0.09808 1.00000
  O4 O 0.84613 0.55687 0.35136 1.00000
  O5 O 0.78595 0.36713 0.61992 1.00000
  O6 O 0.77636 0.15706 0.36910 1.00000
  O7 O 0.92357 0.30972 0.14525 1.00000
  O8 O 0.13297 0.70699 0.69706 1.00000
  O9 O 0.34312 0.86809 0.94445 1.00000
  O10 O 0.20681 0.67397 0.16742 1.00000
  O11 O 0.20231 0.42080 0.79514 1.00000
  O12 O 0.31566 0.47227 0.53779 1.00000
  O13 O 0.84219 0.95748 0.13628 1.00000
  O14 O 0.77469 0.68130 0.88748 1.00000

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