NaCrFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011036701 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaCrFe(P2O7)2

Alex-ID

agm011036701

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

274.95

Å³

晶胞参数 a

4.9208

晶胞参数 b

7.0234

晶胞参数 c

8.2764

α 角

90.29

β 角

90.29

γ 角

106.00

组成

元素组成（原子分数）

组成信息

化学式

NaCrFe(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

0.5224

eV/atom

形成能

-2.4933

eV/atom

校正后总能量

-162.8181

原始总能量

-148.2401

电子结构

间接带隙

0.0735

直接带隙

0.0844

费米能级态密度

5.9597

总磁矩

6.9351

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

Fe(PO3)3 Cr(PO3)3 Na2CrFe(PO4)2 O2

计算时间

2024-04-08 19:15:22

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: agm011036701).

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 agm011036701
data_agm011036701
_cell_length_a     4.92083
_cell_length_b     7.02344
_cell_length_c     8.27643
_cell_angle_alpha  90.28528
_cell_angle_beta   90.28860
_cell_angle_gamma  106.00416
_cell_volume       274.94666
_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 0.66856 0.83852 0.62702 1.00000
  Cr1 Cr 0.21233 0.73254 0.00710 1.00000
  Fe1 Fe 0.78938 0.28933 0.50029 1.00000
  P1 P 0.61505 0.49275 0.82821 1.00000
  P2 P 0.75976 0.90558 0.23231 1.00000
  P3 P 0.24828 0.10947 0.73997 1.00000
  P4 P 0.37880 0.51473 0.31711 1.00000
  O1 O 0.99517 0.17173 0.67596 1.00000
  O2 O 0.84585 0.08613 0.34086 1.00000
  O3 O 0.85420 0.53706 0.95207 1.00000
  O4 O 0.71628 0.49692 0.65330 1.00000
  O5 O 0.55306 0.36817 0.33265 1.00000
  O6 O 0.44982 0.08866 0.60428 1.00000
  O7 O 0.42256 0.27369 0.86827 1.00000
  O8 O 0.58640 0.73566 0.35688 1.00000
  O9 O 0.56107 0.91742 0.09045 1.00000
  O10 O 0.43249 0.63927 0.83922 1.00000
  O11 O 0.27362 0.52325 0.14369 1.00000
  O12 O 0.14532 0.48975 0.44194 1.00000
  O13 O 0.14437 0.91747 0.83594 1.00000
  O14 O 0.01425 0.84427 0.17090 1.00000

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