NaTiCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011029293 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaTiCr(P2O7)2

Alex-ID

agm011029293

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

271.64

Å³

晶胞参数 a

4.8954

晶胞参数 b

7.0953

晶胞参数 c

8.1295

α 角

90.00

β 角

90.17

γ 角

105.85

组成

元素组成（原子分数）

组成信息

化学式

NaTiCr(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

0.0128

eV/atom

形成能

-2.7876

eV/atom

校正后总能量

-168.4308

原始总能量

-156.5858

电子结构

间接带隙

2.3888

直接带隙

2.4270

费米能级态密度

0.0000

总磁矩

2.9968

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

TiP2O7 NaCrP2O7

计算时间

2024-04-08 17:20:27

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: agm011029293).

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

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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 agm011029293
data_agm011029293
_cell_length_a     4.89541
_cell_length_b     7.09530
_cell_length_c     8.12953
_cell_angle_alpha  89.99633
_cell_angle_beta   90.16761
_cell_angle_gamma  105.85002
_cell_volume       271.63761
_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
  Na1 Na 0.76466 0.25687 0.57999 1.00000
  Ti1 Ti 0.19241 0.73141 0.49295 1.00000
  Cr1 Cr 0.75478 0.26306 0.99904 1.00000
  P1 P 0.35861 0.49359 0.81187 1.00000
  P2 P 0.21054 0.11001 0.23034 1.00000
  P3 P 0.73470 0.87672 0.74006 1.00000
  P4 P 0.58773 0.49790 0.29969 1.00000
  O1 O 0.98856 0.81191 0.67658 1.00000
  O2 O 0.14771 0.93181 0.34871 1.00000
  O3 O 0.12723 0.44506 0.93875 1.00000
  O4 O 0.24532 0.51178 0.63539 1.00000
  O5 O 0.40011 0.63672 0.32057 1.00000
  O6 O 0.54408 0.89904 0.59114 1.00000
  O7 O 0.54947 0.71323 0.85910 1.00000
  O8 O 0.40343 0.27922 0.35464 1.00000
  O9 O 0.38797 0.08851 0.08302 1.00000
  O10 O 0.55521 0.35851 0.80743 1.00000
  O11 O 0.68745 0.48689 0.12568 1.00000
  O12 O 0.83029 0.54205 0.42746 1.00000
  O13 O 0.82795 0.06741 0.83401 1.00000
  O14 O 0.93795 0.16485 0.19369 1.00000

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