TiMnCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011017804 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TiMnCo(P2O7)2

Alex-ID

agm011017804

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

303.37

Å³

晶胞参数 a

4.9445

晶胞参数 b

7.2755

晶胞参数 c

8.8738

α 角

96.59

β 角

89.12

γ 角

106.90

组成

元素组成（原子分数）

组成信息

化学式

TiMnCo(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

0.0468

eV/atom

形成能

-2.6398

eV/atom

校正后总能量

-170.6780

原始总能量

-157.2911

电子结构

间接带隙

1.6428

直接带隙

1.6469

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

Mn(PO3)2 TiP2O7 MnCo2(PO4)2

计算时间

2024-04-23 05:41:43.699386

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: agm011017804).

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 agm011017804
data_agm011017804
_cell_length_a     4.94452
_cell_length_b     7.27554
_cell_length_c     8.87375
_cell_angle_alpha  96.59266
_cell_angle_beta   89.11771
_cell_angle_gamma  106.89540
_cell_volume       303.37221
_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
  Ti1 Ti 0.77634 0.26286 0.48046 1.00000
  Mn1 Mn 0.17376 0.65837 0.66126 1.00000
  Co1 Co 0.19353 0.67125 0.04996 1.00000
  P1 P 0.60687 0.47652 0.82023 1.00000
  P2 P 0.75980 0.86883 0.24156 1.00000
  P3 P 0.22948 0.11361 0.68775 1.00000
  P4 P 0.39079 0.50578 0.32543 1.00000
  O1 O 0.00205 0.20281 0.64426 1.00000
  O2 O 0.82848 0.07240 0.34070 1.00000
  O3 O 0.82807 0.52497 0.94257 1.00000
  O4 O 0.73720 0.48326 0.65750 1.00000
  O5 O 0.58891 0.38227 0.35257 1.00000
  O6 O 0.43699 0.10724 0.55464 1.00000
  O7 O 0.41737 0.25376 0.82520 1.00000
  O8 O 0.57449 0.72915 0.36534 1.00000
  O9 O 0.57486 0.86262 0.10768 1.00000
  O10 O 0.39873 0.59927 0.83440 1.00000
  O11 O 0.26926 0.46494 0.16745 1.00000
  O12 O 0.16285 0.48251 0.45298 1.00000
  O13 O 0.11753 0.91611 0.74051 1.00000
  O14 O 0.02982 0.81531 0.21640 1.00000

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