SrMnCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011029680 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrMnCo(P2O7)2

Alex-ID

agm011029680

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

279.71

Å³

晶胞参数 a

4.9440

晶胞参数 b

7.2445

晶胞参数 c

8.1537

α 角

86.98

β 角

86.01

γ 角

73.88

组成

元素组成（原子分数）

组成信息

化学式

SrMnCo(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

0.0270

eV/atom

形成能

-2.5677

eV/atom

校正后总能量

-162.9595

原始总能量

-149.5726

电子结构

间接带隙

0.8791

直接带隙

0.8925

费米能级态密度

-0.0899

总磁矩

7.9785

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

Sr(PO3)2 SrMn2(P2O7)2 CoPO4

计算时间

2024-04-08 20:12:40

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: agm011029680).

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 agm011029680
data_agm011029680
_cell_length_a     4.94402
_cell_length_b     7.24446
_cell_length_c     8.15368
_cell_angle_alpha  86.97828
_cell_angle_beta   86.01017
_cell_angle_gamma  73.87928
_cell_volume       279.70522
_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
  Sr1 Sr 0.16477 0.24208 0.96688 1.00000
  Mn1 Mn 0.21380 0.26194 0.50330 1.00000
  Co1 Co 0.76838 0.73784 0.00490 1.00000
  P1 P 0.37246 0.51523 0.20653 1.00000
  P2 P 0.24615 0.86693 0.76116 1.00000
  P3 P 0.75023 0.11788 0.25916 1.00000
  P4 P 0.61916 0.48675 0.70459 1.00000
  O1 O 0.01910 0.17396 0.28415 1.00000
  O2 O 0.15662 0.05828 0.66337 1.00000
  O3 O 0.13554 0.55739 0.08780 1.00000
  O4 O 0.28327 0.48822 0.38692 1.00000
  O5 O 0.41226 0.36393 0.72267 1.00000
  O6 O 0.56983 0.09777 0.41632 1.00000
  O7 O 0.55510 0.30026 0.14666 1.00000
  O8 O 0.44857 0.70634 0.64846 1.00000
  O9 O 0.40797 0.89701 0.90859 1.00000
  O10 O 0.56006 0.65098 0.18586 1.00000
  O11 O 0.74414 0.50077 0.87069 1.00000
  O12 O 0.84438 0.42603 0.56625 1.00000
  O13 O 0.80227 0.95808 0.13775 1.00000
  O14 O 0.98156 0.80544 0.81791 1.00000

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