NaFeAs2HO7

Alexandria ALEX

Alex-ID: agm006335909 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaFeAs2HO7

Alex-ID

agm006335909

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

331.54

Å³

晶胞参数 a

6.3591

晶胞参数 b

6.8689

晶胞参数 c

8.0417

α 角

95.25

β 角

92.13

γ 角

108.17

组成

元素组成（原子分数）

组成信息

化学式

NaFeAs2HO7

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0285

eV/atom

形成能

-1.7728

eV/atom

校正后总能量

-156.6031

原始总能量

-141.3051

电子结构

间接带隙

1.8740

直接带隙

1.9169

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD2E7_2_spg2

分解产物

Na3Fe2(AsO4)3 NaFe3As3(HO6)2 NaFeAs2O7 As2O3 H2O

计算时间

2024-04-22 12:59:49.843651

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: agm006335909).

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

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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 agm006335909
data_agm006335909
_cell_length_a     6.35909
_cell_length_b     6.86894
_cell_length_c     8.04170
_cell_angle_alpha  95.25078
_cell_angle_beta   92.12566
_cell_angle_gamma  108.17199
_cell_volume       331.54294
_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 0.30367 0.33237 0.19256 1.00000
  Na2 Na 0.69633 0.66763 0.80744 1.00000
  Fe1 Fe 0.76137 0.15880 0.28632 1.00000
  Fe2 Fe 0.23863 0.84120 0.71368 1.00000
  As1 As 0.25176 0.80982 0.11459 1.00000
  As2 As 0.85510 0.68003 0.37777 1.00000
  As3 As 0.14490 0.31997 0.62223 1.00000
  As4 As 0.74824 0.19018 0.88541 1.00000
  H1 H 0.55955 0.72282 0.16084 1.00000
  H2 H 0.44045 0.27718 0.83916 1.00000
  O1 O 0.41779 0.65029 0.08021 1.00000
  O2 O 0.91918 0.21582 0.05733 1.00000
  O3 O 0.11137 0.68997 0.28499 1.00000
  O4 O 0.74224 0.84359 0.28485 1.00000
  O5 O 0.41761 0.04776 0.19005 1.00000
  O6 O 0.68565 0.43270 0.33288 1.00000
  O7 O 0.07228 0.24908 0.41577 1.00000
  O8 O 0.92772 0.75092 0.58423 1.00000
  O9 O 0.31435 0.56730 0.66712 1.00000
  O10 O 0.58239 0.95224 0.80995 1.00000
  O11 O 0.25776 0.15641 0.71515 1.00000
  O12 O 0.88863 0.31003 0.71501 1.00000
  O13 O 0.08082 0.78418 0.94267 1.00000
  O14 O 0.58221 0.34971 0.91979 1.00000

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