NaTiCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010346530 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaTiCrP2(O4F)2

Alex-ID

agm010346530

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

369.28

Å³

晶胞参数 a

5.3772

晶胞参数 b

7.4130

晶胞参数 c

10.2790

α 角

105.34

β 角

96.86

γ 角

106.95

组成

元素组成（原子分数）

组成信息

化学式

NaTiCrP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0234

eV/atom

形成能

-2.9243

eV/atom

校正后总能量

-232.0579

原始总能量

-216.7953

电子结构

间接带隙

2.0214

直接带隙

2.0238

费米能级态密度

0.0000

总磁矩

5.9883

μB

其他信息

原型 ID

ABCD2E2F8_9_spg2

分解产物

Na2TiF6 NaTi2(PO4)3 CrPO4

计算时间

2025-02-28 05:19:06

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: agm010346530).

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 agm010346530
data_agm010346530
_cell_length_a     5.37723
_cell_length_b     7.41297
_cell_length_c     10.27895
_cell_angle_alpha  105.33981
_cell_angle_beta   96.86093
_cell_angle_gamma  106.95481
_cell_volume       369.27605
_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 0.87042 0.55344 0.78735 1.00000
  Na2 Na 0.12958 0.44656 0.21265 1.00000
  Ti1 Ti 0.77318 0.76269 0.25399 1.00000
  Ti2 Ti 0.22682 0.23731 0.74601 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.87584 0.22454 0.45867 1.00000
  P2 P 0.40064 0.71391 0.96519 1.00000
  P3 P 0.59936 0.28609 0.03481 1.00000
  P4 P 0.12416 0.77546 0.54133 1.00000
  O1 O 0.64040 0.28810 0.41834 1.00000
  O2 O 0.46126 0.74155 0.12361 1.00000
  O3 O 0.22060 0.83177 0.93355 1.00000
  O4 O 0.78404 0.99451 0.38498 1.00000
  O5 O 0.33541 0.23140 0.08462 1.00000
  O6 O 0.94759 0.26543 0.61874 1.00000
  O7 O 0.23670 0.49100 0.88333 1.00000
  O8 O 0.87586 0.67592 0.59156 1.00000
  O9 O 0.12414 0.32408 0.40844 1.00000
  O10 O 0.76330 0.50900 0.11667 1.00000
  O11 O 0.05241 0.73457 0.38126 1.00000
  O12 O 0.66459 0.76860 0.91538 1.00000
  O13 O 0.21596 0.00549 0.61502 1.00000
  O14 O 0.77940 0.16823 0.06645 1.00000
  O15 O 0.53874 0.25845 0.87639 1.00000
  O16 O 0.35960 0.71190 0.58166 1.00000
  F1 F 0.52674 0.59847 0.33928 1.00000
  F2 F 0.98713 0.08321 0.83125 1.00000
  F3 F 0.01287 0.91679 0.16875 1.00000
  F4 F 0.47326 0.40153 0.66072 1.00000

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