TiMnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011028534 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TiMnFe(P2O7)2

Alex-ID

agm011028534

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

284.87

Å³

晶胞参数 a

4.9803

晶胞参数 b

6.9572

晶胞参数 c

8.6419

α 角

88.80

β 角

88.10

γ 角

72.17

组成

元素组成（原子分数）

组成信息

化学式

TiMnFe(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

0.0282

eV/atom

形成能

-2.7037

eV/atom

校正后总能量

-173.3585

原始总能量

-159.1126

电子结构

间接带隙

1.9476

直接带隙

1.9578

费米能级态密度

0.0000

总磁矩

8.9998

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

MnFeP2O7 TiP2O7

计算时间

2024-04-23 06:02:58.657248

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: agm011028534).

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 agm011028534
data_agm011028534
_cell_length_a     4.98031
_cell_length_b     6.95719
_cell_length_c     8.64189
_cell_angle_alpha  88.80097
_cell_angle_beta   88.10456
_cell_angle_gamma  72.16539
_cell_volume       284.86890
_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 0.19315 0.28615 0.48262 1.00000
  Mn1 Mn 0.76846 0.76182 0.01028 1.00000
  Fe1 Fe 0.19289 0.30826 0.86988 1.00000
  P1 P 0.37486 0.49248 0.17902 1.00000
  P2 P 0.23355 0.92142 0.76859 1.00000
  P3 P 0.77359 0.10318 0.28376 1.00000
  P4 P 0.61649 0.51538 0.68509 1.00000
  O1 O 0.03104 0.16342 0.33712 1.00000
  O2 O 0.13974 0.10650 0.65691 1.00000
  O3 O 0.15814 0.48550 0.05743 1.00000
  O4 O 0.24704 0.48708 0.34504 1.00000
  O5 O 0.38900 0.40536 0.67471 1.00000
  O6 O 0.56756 0.11655 0.42384 1.00000
  O7 O 0.61694 0.27462 0.15979 1.00000
  O8 O 0.46400 0.75383 0.66703 1.00000
  O9 O 0.38629 0.99506 0.89839 1.00000
  O10 O 0.50408 0.65802 0.15671 1.00000
  O11 O 0.76214 0.47700 0.84130 1.00000
  O12 O 0.82573 0.46908 0.54746 1.00000
  O13 O 0.86371 0.90921 0.19877 1.00000
  O14 O 0.00278 0.83801 0.82283 1.00000

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