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CaMnNb(P2O7)2

Alexandria ALEX

Alex-ID: agm011024763 · 空间群: P1 (#1)

基础信息

化学式
CaMnNb(P2O7)2
Alex-ID
agm011024763
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
301.04
ų
晶胞参数 a
5.0702
Å
晶胞参数 b
7.2719
Å
晶胞参数 c
8.5739
Å
α 角
91.42
°
β 角
89.44
°
γ 角
107.71
°

组成

元素组成(原子分数)
组成信息
化学式
CaMnNb(P2O7)2
Ca
1.00 · 4.8%
Mn
1.00 · 4.8%
Nb
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0604
eV/atom
形成能
-2.7926
eV/atom
校正后总能量
-170.9412
eV
原始总能量
-159.4282
eV

电子结构

间接带隙
0.2402
eV
直接带隙
0.2526
eV
费米能级态密度
2.3517
总磁矩
6.0006
μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

CaMn(PO3)4 Nb2(PO4)3 CaMnP2O7 Ca2P2O7 MnP4

计算时间

2024-05-04 22:39:15.137602

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: agm011024763).

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 agm011024763
data_agm011024763
_cell_length_a     5.07015
_cell_length_b     7.27191
_cell_length_c     8.57388
_cell_angle_alpha  91.41539
_cell_angle_beta   89.44098
_cell_angle_gamma  107.71353
_cell_volume       301.03632
_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
  Ca1 Ca 0.78851 0.27105 0.09222 1.00000
  Mn1 Mn 0.22711 0.74378 0.98222 1.00000
  Nb1 Nb 0.80559 0.27390 0.50418 1.00000
  P1 P 0.61785 0.49486 0.80389 1.00000
  P2 P 0.77071 0.88557 0.22562 1.00000
  P3 P 0.24304 0.10284 0.71875 1.00000
  P4 P 0.39243 0.49786 0.30605 1.00000
  O1 O 0.99560 0.17469 0.67409 1.00000
  O2 O 0.84152 0.07245 0.33063 1.00000
  O3 O 0.83891 0.51950 0.93000 1.00000
  O4 O 0.73926 0.48857 0.63764 1.00000
  O5 O 0.60994 0.38504 0.31631 1.00000
  O6 O 0.42278 0.10009 0.57221 1.00000
  O7 O 0.43226 0.26750 0.83877 1.00000
  O8 O 0.55549 0.72276 0.32963 1.00000
  O9 O 0.61312 0.93125 0.08575 1.00000
  O10 O 0.43798 0.62264 0.81593 1.00000
  O11 O 0.25019 0.45999 0.14733 1.00000
  O12 O 0.19162 0.45259 0.44409 1.00000
  O13 O 0.15181 0.92345 0.81073 1.00000
  O14 O 0.01866 0.82271 0.18407 1.00000
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