NaMgFeAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006322652 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaMgFeAs2(HO5)2

Alex-ID

agm006322652

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

209.93

Å³

晶胞参数 a

5.4997

晶胞参数 b

5.7639

晶胞参数 c

7.6603

α 角

111.40

β 角

108.51

γ 角

93.64

组成

元素组成（原子分数）

组成信息

化学式

NaMgFeAs2(HO5)2

1.00 · 5.9%

2.00 · 11.8%

10.00 · 58.8%

能量与稳定性

凸包上方能量

0.1574

eV/atom

形成能

-1.7118

eV/atom

校正后总能量

-105.8371

原始总能量

-96.0812

电子结构

间接带隙

0.0000

直接带隙

0.0482

费米能级态密度

6.5390

总磁矩

5.0685

μB

其他信息

原型 ID

ABCD2E2F10_1_spg1

分解产物

FeAs(H2O3)2 NaMgFe2(AsO4)3 Na2Mg2Fe(AsO4)3 NaMg3As3(HO6)2 NaO4

计算时间

2024-06-24 12:00:53.497401

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: agm006322652).

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 agm006322652
data_agm006322652
_cell_length_a     5.49966
_cell_length_b     5.76395
_cell_length_c     7.66029
_cell_angle_alpha  111.40136
_cell_angle_beta   108.50549
_cell_angle_gamma  93.63509
_cell_volume       209.93202
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  As1 As 0.10836 0.93315 0.26198 1.00000
  As2 As 0.89164 0.06685 0.73802 1.00000
  H1 H 0.53987 0.38095 0.32580 1.00000
  H2 H 0.46013 0.61905 0.67420 1.00000
  O1 O 0.32405 0.64192 0.73385 1.00000
  O2 O 0.18935 0.26890 0.37022 1.00000
  O3 O 0.86191 0.20381 0.57011 1.00000
  O4 O 0.33054 0.84996 0.14963 1.00000
  O5 O 0.80378 0.83276 0.07996 1.00000
  O6 O 0.19622 0.16724 0.92004 1.00000
  O7 O 0.66946 0.15004 0.85037 1.00000
  O8 O 0.13809 0.79619 0.42989 1.00000
  O9 O 0.81065 0.73110 0.62978 1.00000
  O10 O 0.67595 0.35808 0.26615 1.00000

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