CsFe2(PO3)6

Alexandria ALEX

Alex-ID: agm020684352 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsFe2(PO3)6

Alex-ID

agm020684352

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

410.71

Å³

晶胞参数 a

5.2404

晶胞参数 b

9.1316

晶胞参数 c

9.2165

α 角

88.91

β 角

104.15

γ 角

105.92

组成

元素组成（原子分数）

组成信息

化学式

CsFe2(PO3)6

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5631

eV/atom

校正后总能量

-208.6929

原始总能量

-190.5857

电子结构

间接带隙

1.1355

直接带隙

1.1366

费米能级态密度

-0.0189

总磁矩

9.0000

μB

其他信息

原型 ID

AB2C6D18_4_spg1

分解产物

CsFe2(PO3)6

计算时间

2024-07-25 15:34:09.749997

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: agm020684352).

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 agm020684352
data_agm020684352
_cell_length_a     5.24036
_cell_length_b     9.13159
_cell_length_c     9.21654
_cell_angle_alpha  88.91293
_cell_angle_beta   104.15259
_cell_angle_gamma  105.91601
_cell_volume       410.70965
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  P1 P 0.93352 0.54499 0.78911 1.00000
  P2 P 0.06648 0.45501 0.21089 1.00000
  P3 P 0.08964 0.22645 0.45247 1.00000
  P4 P 0.91036 0.77355 0.54753 1.00000
  P5 P 0.50226 0.74604 0.25112 1.00000
  P6 P 0.49774 0.25396 0.74888 1.00000
  O1 O 0.81044 0.59812 0.90426 1.00000
  O2 O 0.18956 0.40188 0.09574 1.00000
  O3 O 0.19180 0.10948 0.39029 1.00000
  O4 O 0.80820 0.89052 0.60971 1.00000
  O5 O 0.84346 0.61721 0.63480 1.00000
  O6 O 0.15654 0.38279 0.36520 1.00000
  O7 O 0.79212 0.36782 0.74393 1.00000
  O8 O 0.20788 0.63218 0.25607 1.00000
  O9 O 0.28991 0.30223 0.61234 1.00000
  O10 O 0.71009 0.69777 0.38766 1.00000
  O11 O 0.76126 0.43046 0.16859 1.00000
  O12 O 0.23874 0.56954 0.83141 1.00000
  O13 O 0.20049 0.81075 0.53632 1.00000
  O14 O 0.79951 0.18925 0.46368 1.00000
  O15 O 0.57166 0.70480 0.10925 1.00000
  O16 O 0.42834 0.29520 0.89075 1.00000
  O17 O 0.48612 0.90489 0.27106 1.00000
  O18 O 0.51388 0.09511 0.72894 1.00000

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