TiAlNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011024136 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TiAlNi(P2O7)2

Alex-ID

agm011024136

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

262.24

Å³

晶胞参数 a

4.8587

晶胞参数 b

6.9149

晶胞参数 c

8.1755

α 角

89.99

β 角

91.50

γ 角

107.23

组成

元素组成（原子分数）

组成信息

化学式

TiAlNi(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

0.0983

eV/atom

形成能

-2.7024

eV/atom

校正后总能量

-165.2285

原始总能量

-153.2324

电子结构

间接带隙

0.0303

直接带隙

0.0444

费米能级态密度

6.4884

总磁矩

2.2388

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

Ni(PO3)2 TiP2O7 AlPO4 Ni

计算时间

2024-04-08 12:34:36

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: agm011024136).

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 agm011024136
data_agm011024136
_cell_length_a     4.85866
_cell_length_b     6.91493
_cell_length_c     8.17546
_cell_angle_alpha  89.98613
_cell_angle_beta   91.50045
_cell_angle_gamma  107.23437
_cell_volume       262.24276
_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 0.77331 0.25071 0.49203 1.00000
  Al1 Al 0.20164 0.71543 0.01346 1.00000
  Ni1 Ni 0.15820 0.68035 0.63613 1.00000
  P1 P 0.60535 0.47844 0.82821 1.00000
  P2 P 0.77546 0.89402 0.21498 1.00000
  P3 P 0.24081 0.08147 0.73205 1.00000
  P4 P 0.37947 0.50979 0.31529 1.00000
  O1 O 0.99859 0.16102 0.66894 1.00000
  O2 O 0.85396 0.08862 0.31805 1.00000
  O3 O 0.83413 0.53859 0.96072 1.00000
  O4 O 0.73577 0.48373 0.65605 1.00000
  O5 O 0.53287 0.34867 0.34198 1.00000
  O6 O 0.42590 0.04350 0.59134 1.00000
  O7 O 0.43521 0.24264 0.86045 1.00000
  O8 O 0.61086 0.72634 0.35133 1.00000
  O9 O 0.56709 0.88788 0.07203 1.00000
  O10 O 0.38200 0.59744 0.82823 1.00000
  O11 O 0.25599 0.50716 0.14421 1.00000
  O12 O 0.14900 0.49263 0.44822 1.00000
  O13 O 0.13457 0.88095 0.82577 1.00000
  O14 O 0.04698 0.84449 0.16939 1.00000

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