Ca2FeP2(H2O5)2

Alexandria ALEX

Alex-ID: agm005222273 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2FeP2(H2O5)2

Alex-ID

agm005222273

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

196.47

Å³

晶胞参数 a

5.5479

晶胞参数 b

5.7985

晶胞参数 c

6.6300

α 角

90.07

β 角

102.83

γ 角

108.62

组成

元素组成（原子分数）

组成信息

化学式

Ca2FeP2(H2O5)2

2.00 · 10.5%

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-2.5012

eV/atom

校正后总能量

-133.3508

原始总能量

-123.5949

电子结构

间接带隙

4.2996

直接带隙

4.3607

费米能级态密度

0.0000

总磁矩

4.0001

μB

其他信息

原型 ID

AB2C2D4E10_11_spg2

分解产物

Fe3(PO4)2 CaPHO4 Ca5P3HO13 H2O

计算时间

2023-05-07 20:42:34.460728

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: agm005222273).

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 agm005222273
data_agm005222273
_cell_length_a     5.54788
_cell_length_b     5.79848
_cell_length_c     6.62996
_cell_angle_alpha  90.06609
_cell_angle_beta   102.82733
_cell_angle_gamma  108.61980
_cell_volume       196.47346
_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
  Ca1 Ca 0.16593 0.39983 0.76680 1.00000
  Ca2 Ca 0.83407 0.60017 0.23320 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  P1 P 0.14823 0.24209 0.23269 1.00000
  P2 P 0.85177 0.75791 0.76731 1.00000
  H1 H 0.41715 0.71426 0.33471 1.00000
  H2 H 0.58285 0.28574 0.66529 1.00000
  H3 H 0.31428 0.07003 0.56853 1.00000
  H4 H 0.68572 0.92997 0.43147 1.00000
  O1 O 0.37618 0.29910 0.11597 1.00000
  O2 O 0.62382 0.70090 0.88403 1.00000
  O3 O 0.11956 0.00066 0.33368 1.00000
  O4 O 0.88044 0.99934 0.66632 1.00000
  O5 O 0.43287 0.15827 0.70413 1.00000
  O6 O 0.56713 0.84173 0.29587 1.00000
  O7 O 0.89395 0.23962 0.06935 1.00000
  O8 O 0.10605 0.76038 0.93065 1.00000
  O9 O 0.19913 0.45831 0.39571 1.00000
  O10 O 0.80087 0.54169 0.60429 1.00000

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