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NaFeH2CO5

Alexandria ALEX

Alex-ID: agm007377516 · 空间群: Imma (#74)

基础信息

化学式
NaFeH2CO5
Alex-ID
agm007377516
元素数
5
位点数
20
空间群
Imma (#74)
晶系
orthorhombic
体积
207.63
ų
晶胞参数 a
6.9378
Å
晶胞参数 b
6.9378
Å
晶胞参数 c
6.9378
Å
α 角
131.11
°
β 角
121.40
°
γ 角
79.71
°

组成

元素组成(原子分数)
组成信息
化学式
NaFeH2CO5
Na
2.00 · 10.0%
Fe
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0766
eV/atom
形成能
-1.7230
eV/atom
校正后总能量
-135.0116
eV
原始总能量
-122.5226
eV

电子结构

间接带隙
0.7799
eV
直接带隙
0.8183
eV
费米能级态密度
-0.1146
总磁矩
5.9998
μB

其他信息

原型 ID

ABCD2E5_14_spg74

分解产物

FeHO2 NaHCO3

计算时间

2024-04-22 00:43:45.703326

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: agm007377516).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007377516
data_agm007377516
_cell_length_a     6.93775
_cell_length_b     6.93775
_cell_length_c     6.93775
_cell_angle_alpha  131.11420
_cell_angle_beta   121.40160
_cell_angle_gamma  79.71204
_cell_volume       207.63356
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.83740 0.28103 0.55637 1.00000
  H2 H 0.77534 0.71897 0.05637 1.00000
  H3 H 0.16260 0.71897 0.44363 1.00000
  H4 H 0.22466 0.28103 0.94363 1.00000
  C1 C 0.76136 0.51136 0.25000 1.00000
  C2 C 0.23864 0.48864 0.75000 1.00000
  O1 O 0.88225 0.63225 0.25000 1.00000
  O2 O 0.11775 0.36775 0.75000 1.00000
  O3 O 0.70053 0.25279 0.05226 1.00000
  O4 O 0.29947 0.74721 0.94774 1.00000
  O5 O 0.29947 0.35173 0.55226 1.00000
  O6 O 0.70053 0.64827 0.44774 1.00000
  O7 O 0.66119 0.22287 0.43832 1.00000
  O8 O 0.71545 0.77713 0.93832 1.00000
  O9 O 0.33881 0.77713 0.56168 1.00000
  O10 O 0.28455 0.22287 0.06168 1.00000
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