MgTiP2O7

Alexandria ALEX

Alex-ID: agm005240701 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgTiP2O7

Alex-ID

agm005240701

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

250.63

Å³

晶胞参数 a

5.6032

晶胞参数 b

6.5630

晶胞参数 c

7.3995

α 角

85.91

β 角

86.66

γ 角

67.51

组成

元素组成（原子分数）

组成信息

化学式

MgTiP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2212

eV/atom

形成能

-2.7646

eV/atom

校正后总能量

-170.8553

原始总能量

-161.0232

电子结构

间接带隙

0.0953

直接带隙

0.1298

费米能级态密度

4.5020

总磁矩

4.0492

μB

其他信息

原型 ID

ABC2D7_68_spg2

分解产物

MgTi4(PO4)6 MgTi2(PO5)2 Mg3(PO4)2 P

计算时间

2023-05-09 05:21:54.064633

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: agm005240701).

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 agm005240701
data_agm005240701
_cell_length_a     5.60317
_cell_length_b     6.56304
_cell_length_c     7.39953
_cell_angle_alpha  85.91384
_cell_angle_beta   86.66460
_cell_angle_gamma  67.50800
_cell_volume       250.63049
_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
  Mg1 Mg 0.31148 0.67444 0.65856 1.00000
  Mg2 Mg 0.68852 0.32556 0.34144 1.00000
  Ti1 Ti 0.33002 0.10558 0.14179 1.00000
  Ti2 Ti 0.66998 0.89442 0.85821 1.00000
  P1 P 0.18472 0.64997 0.11593 1.00000
  P2 P 0.81528 0.35003 0.88407 1.00000
  P3 P 0.22392 0.22090 0.58768 1.00000
  P4 P 0.77608 0.77910 0.41232 1.00000
  O1 O 0.06994 0.70779 0.92595 1.00000
  O2 O 0.93006 0.29221 0.07405 1.00000
  O3 O 0.27122 0.82246 0.18096 1.00000
  O4 O 0.72878 0.17754 0.81904 1.00000
  O5 O 0.38899 0.41252 0.14343 1.00000
  O6 O 0.61101 0.58748 0.85657 1.00000
  O7 O 0.61099 0.64070 0.45779 1.00000
  O8 O 0.38901 0.35930 0.54221 1.00000
  O9 O 0.06539 0.20833 0.43075 1.00000
  O10 O 0.93461 0.79167 0.56925 1.00000
  O11 O 0.04603 0.35845 0.74902 1.00000
  O12 O 0.63407 0.01378 0.32350 1.00000
  O13 O 0.36593 0.98622 0.67650 1.00000
  O14 O 0.95397 0.64155 0.25098 1.00000

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