Hf8Mg(N2O)4

Alexandria ALEX

Alex-ID: agm005236276 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Hf8Mg(N2O)4

Alex-ID

agm005236276

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

274.18

Å³

晶胞参数 a

5.7607

晶胞参数 b

5.7762

晶胞参数 c

9.5769

α 角

89.83

β 角

104.30

γ 角

116.52

组成

元素组成（原子分数）

组成信息

化学式

Hf8Mg(N2O)4

8.00 · 38.1%

1.00 · 4.8%

8.00 · 38.1%

4.00 · 19.0%

能量与稳定性

凸包上方能量

0.2344

eV/atom

形成能

-2.2683

eV/atom

校正后总能量

-212.3089

原始总能量

-209.4997

电子结构

间接带隙

0.4770

直接带隙

0.6231

费米能级态密度

-0.1693

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8D8_12_spg1

分解产物

Hf3MgN4 Hf3N2O3 Hf2N2O

计算时间

2023-05-08 18:30:01.094877

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: agm005236276).

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 agm005236276
data_agm005236276
_cell_length_a     5.76073
_cell_length_b     5.77620
_cell_length_c     9.57690
_cell_angle_alpha  89.83243
_cell_angle_beta   104.29592
_cell_angle_gamma  116.52398
_cell_volume       274.17622
_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
  Hf1 Hf 0.99533 0.43299 0.66267 1.00000
  Hf2 Hf 0.01013 0.97599 0.08651 1.00000
  Hf3 Hf 0.33815 0.66828 0.01338 1.00000
  Hf4 Hf 0.82608 0.03495 0.37541 1.00000
  Hf5 Hf 0.31573 0.11183 0.71850 1.00000
  Hf6 Hf 0.69447 0.76379 0.75545 1.00000
  Hf7 Hf 0.65516 0.32346 0.02662 1.00000
  Hf8 Hf 0.16469 0.69654 0.36242 1.00000
  Mg1 Mg 0.50733 0.36945 0.41427 1.00000
  N1 N 0.62187 0.41977 0.64050 1.00000
  N2 N 0.12309 0.85116 0.87535 1.00000
  N3 N 0.15467 0.04052 0.32982 1.00000
  N4 N 0.92695 0.04628 0.61017 1.00000
  N5 N 0.67286 0.00443 0.13730 1.00000
  N6 N 0.35308 0.45633 0.83142 1.00000
  N7 N 0.87144 0.39647 0.42284 1.00000
  N8 N 0.03365 0.61758 0.13288 1.00000
  O1 O 0.73060 0.13676 0.86904 1.00000
  O2 O 0.31432 0.78020 0.61268 1.00000
  O3 O 0.35240 0.32984 0.10467 1.00000
  O4 O 0.50432 0.69088 0.36782 1.00000

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