TiMnNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011024002 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TiMnNi(P2O7)2

Alex-ID

agm011024002

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

273.31

Å³

晶胞参数 a

5.0260

晶胞参数 b

6.9300

晶胞参数 c

8.2703

α 角

92.78

β 角

91.49

γ 角

108.04

组成

元素组成（原子分数）

组成信息

化学式

TiMnNi(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

0.0345

eV/atom

形成能

-2.6098

eV/atom

校正后总能量

-168.7085

原始总能量

-155.0316

电子结构

间接带隙

2.4216

直接带隙

2.4255

费米能级态密度

0.0000

总磁矩

6.9956

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

Ni2P2O7 Mn2P2O7 TiP2O7

计算时间

2024-05-04 23:38:23.899518

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: agm011024002).

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 agm011024002
data_agm011024002
_cell_length_a     5.02599
_cell_length_b     6.93000
_cell_length_c     8.27027
_cell_angle_alpha  92.77972
_cell_angle_beta   91.49338
_cell_angle_gamma  108.04362
_cell_volume       273.31009
_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 0.49327 0.27402 0.48594 1.00000
  Mn1 Mn 0.72409 0.20772 0.87759 1.00000
  Ni1 Ni 0.46106 0.69229 0.03048 1.00000
  P1 P 0.87037 0.47175 0.18316 1.00000
  P2 P 0.17074 0.94664 0.78029 1.00000
  P3 P 0.87733 0.06210 0.27721 1.00000
  P4 P 0.12610 0.52163 0.68402 1.00000
  O1 O 0.18197 0.11989 0.34616 1.00000
  O2 O 0.35239 0.12107 0.68153 1.00000
  O3 O 0.68343 0.47736 0.03380 1.00000
  O4 O 0.70875 0.46223 0.34106 1.00000
  O5 O 0.81611 0.38767 0.66062 1.00000
  O6 O 0.68761 0.08720 0.41436 1.00000
  O7 O 0.87963 0.23437 0.14857 1.00000
  O8 O 0.12716 0.74896 0.65904 1.00000
  O9 O 0.35622 0.93677 0.92901 1.00000
  O10 O 0.16587 0.61043 0.19611 1.00000
  O11 O 0.21962 0.49795 0.85578 1.00000
  O12 O 0.30888 0.47375 0.55263 1.00000
  O13 O 0.77558 0.86395 0.18028 1.00000
  O14 O 0.88901 0.96905 0.81560 1.00000

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