CaHf8(N2O)4

Alexandria ALEX

Alex-ID: agm005253035 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaHf8(N2O)4

Alex-ID

agm005253035

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

273.98

Å³

晶胞参数 a

5.4486

晶胞参数 b

5.5877

晶胞参数 c

10.2900

α 角

92.17

β 角

90.26

γ 角

118.90

组成

元素组成（原子分数）

组成信息

化学式

CaHf8(N2O)4

1.00 · 4.8%

8.00 · 38.1%

4.00 · 19.0%

能量与稳定性

凸包上方能量

0.2103

eV/atom

形成能

-2.3141

eV/atom

校正后总能量

-213.6792

原始总能量

-210.8700

电子结构

间接带隙

0.2681

直接带隙

0.3811

费米能级态密度

1.4802

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8D8_7_spg1

分解产物

Hf2N2O Hf5N6 CaHfO3

计算时间

2023-05-08 17:03:19.773069

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: agm005253035).

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 agm005253035
data_agm005253035
_cell_length_a     5.44857
_cell_length_b     5.58773
_cell_length_c     10.28995
_cell_angle_alpha  92.17004
_cell_angle_beta   90.26433
_cell_angle_gamma  118.89801
_cell_volume       273.97933
_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
  Ca1 Ca 0.87817 0.76498 0.14198 1.00000
  Hf1 Hf 0.53021 0.08065 0.29623 1.00000
  Hf2 Hf 0.86793 0.75357 0.77372 1.00000
  Hf3 Hf 0.18038 0.41436 0.96859 1.00000
  Hf4 Hf 0.16131 0.37306 0.55725 1.00000
  Hf5 Hf 0.81350 0.75661 0.46522 1.00000
  Hf6 Hf 0.22976 0.45100 0.26754 1.00000
  Hf7 Hf 0.50485 0.06292 0.00137 1.00000
  Hf8 Hf 0.52871 0.09731 0.70731 1.00000
  N1 N 0.46980 0.37594 0.40256 1.00000
  N2 N 0.43092 0.76081 0.12217 1.00000
  N3 N 0.13118 0.02954 0.63295 1.00000
  N4 N 0.89521 0.15960 0.39450 1.00000
  N5 N 0.81998 0.08916 0.86715 1.00000
  N6 N 0.28835 0.20491 0.12287 1.00000
  N7 N 0.83048 0.44277 0.62865 1.00000
  N8 N 0.19225 0.76480 0.87538 1.00000
  O1 O 0.86216 0.34050 0.12533 1.00000
  O2 O 0.11153 0.76037 0.34075 1.00000
  O3 O 0.50476 0.39534 0.86350 1.00000
  O4 O 0.52586 0.75669 0.62028 1.00000

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