Fe2NiP2(H2O5)2

Alexandria ALEX

Alex-ID: agm006301744 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe2NiP2(H2O5)2

Alex-ID

agm006301744

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

192.16

Å³

晶胞参数 a

5.0443

晶胞参数 b

5.4320

晶胞参数 c

7.9434

α 角

69.57

β 角

71.81

γ 角

77.07

组成

元素组成（原子分数）

组成信息

化学式

Fe2NiP2(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

0.2298

eV/atom

形成能

-1.7507

eV/atom

校正后总能量

-129.3337

原始总能量

-114.6808

电子结构

间接带隙

3.0104

直接带隙

3.0104

费米能级态密度

0.0000

总磁矩

4.0260

μB

其他信息

原型 ID

AB2C2D4E10_15_spg1

分解产物

Fe2Ni(PO4)2 H2O

计算时间

2024-04-22 08:04:19.468813

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: agm006301744).

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 agm006301744
data_agm006301744
_cell_length_a     5.04426
_cell_length_b     5.43195
_cell_length_c     7.94344
_cell_angle_alpha  69.57463
_cell_angle_beta   71.81199
_cell_angle_gamma  77.06763
_cell_volume       192.15698
_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
  Fe1 Fe 0.44923 0.49282 0.52546 1.00000
  Fe2 Fe 0.00403 0.52678 0.98040 1.00000
  Ni1 Ni 0.22568 0.92242 0.09482 1.00000
  P1 P 0.49895 0.16496 0.21975 1.00000
  P2 P 0.52795 0.86734 0.75917 1.00000
  H1 H 0.09033 0.48449 0.30288 1.00000
  H2 H 0.78563 0.71143 0.26697 1.00000
  H3 H 0.87742 0.49729 0.69852 1.00000
  H4 H 0.07148 0.21458 0.77336 1.00000
  O1 O 0.36536 0.26506 0.05000 1.00000
  O2 O 0.43632 0.86583 0.30810 1.00000
  O3 O 0.62953 0.75444 0.94200 1.00000
  O4 O 0.63047 0.13339 0.64185 1.00000
  O5 O 0.34582 0.33019 0.35564 1.00000
  O6 O 0.81957 0.17506 0.15578 1.00000
  O7 O 0.62122 0.66373 0.64776 1.00000
  O8 O 0.19561 0.89536 0.84013 1.00000
  O9 O 0.06060 0.41316 0.74077 1.00000
  O10 O 0.97731 0.62882 0.21450 1.00000

获取直接链接