Ti(MnP6)2

Alexandria ALEX

Alex-ID: agm003238797 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ti(MnP6)2

Alex-ID

agm003238797

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

448.10

Å³

晶胞参数 a

8.5297

晶胞参数 b

8.5297

晶胞参数 c

10.6433

α 角

66.41

β 角

66.41

γ 角

39.75

组成

元素组成（原子分数）

组成信息

化学式

Ti(MnP6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-0.3927

eV/atom

校正后总能量

-194.0860

原始总能量

-194.0860

电子结构

间接带隙

0.0000

直接带隙

0.0215

费米能级态密度

8.2764

总磁矩

0.8991

μB

其他信息

原型 ID

AB2C12_7_spg15

分解产物

TiP2 MnP4 P

计算时间

2021-12-16 07:51:01.760495

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: agm003238797).

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 agm003238797
data_agm003238797
_cell_length_a     8.52966
_cell_length_b     8.52966
_cell_length_c     10.64333
_cell_angle_alpha  66.40529
_cell_angle_beta   66.40529
_cell_angle_gamma  39.75334
_cell_volume       448.09660
_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 0.69632 0.30368 0.75000 1.00000
  Ti2 Ti 0.30368 0.69632 0.25000 1.00000
  Mn1 Mn 0.62769 0.00728 0.54627 1.00000
  Mn2 Mn 0.99272 0.37231 0.95373 1.00000
  Mn3 Mn 0.00728 0.62769 0.04627 1.00000
  Mn4 Mn 0.37231 0.99272 0.45373 1.00000
  P1 P 0.59547 0.95236 0.07469 1.00000
  P2 P 0.04764 0.40453 0.42531 1.00000
  P3 P 0.40453 0.04764 0.92531 1.00000
  P4 P 0.95236 0.59547 0.57469 1.00000
  P5 P 0.58502 0.29114 0.16663 1.00000
  P6 P 0.70886 0.41498 0.33337 1.00000
  P7 P 0.97974 0.33220 0.75714 1.00000
  P8 P 0.66780 0.02026 0.74286 1.00000
  P9 P 0.02026 0.66780 0.24286 1.00000
  P10 P 0.33220 0.97974 0.25714 1.00000
  P11 P 0.01604 0.91776 0.92775 1.00000
  P12 P 0.08224 0.98396 0.57225 1.00000
  P13 P 0.98396 0.08224 0.07225 1.00000
  P14 P 0.91776 0.01604 0.42775 1.00000
  P15 P 0.33375 0.43234 0.50579 1.00000
  P16 P 0.56766 0.66625 0.99421 1.00000
  P17 P 0.66625 0.56766 0.49421 1.00000
  P18 P 0.43234 0.33375 0.00579 1.00000
  P19 P 0.99467 0.64923 0.83542 1.00000
  P20 P 0.35077 0.00533 0.66458 1.00000
  P21 P 0.00533 0.35077 0.16458 1.00000
  P22 P 0.64923 0.99467 0.33542 1.00000
  P23 P 0.29114 0.58502 0.66663 1.00000
  P24 P 0.41498 0.70886 0.83337 1.00000

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