导航

HEAS Data Platform · 材料科学计算数据库

ZrOF

Alexandria ALEX

Alex-ID: agm002176509 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
ZrOF
Alex-ID
agm002176509
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
168.50
ų
晶胞参数 a
4.8856
Å
晶胞参数 b
5.6146
Å
晶胞参数 c
6.1429
Å
α 角
89.61
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZrOF
O
4.00 · 33.3%
Zr
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1624
eV/atom
形成能
-3.4495
eV/atom
校正后总能量
-101.1013
eV
原始总能量
-98.2921
eV

电子结构

间接带隙
0.0127
eV
直接带隙
0.0497
eV
费米能级态密度
0.0813
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_79_spg14

分解产物

Zr5O2 ZrOF2 ZrO2

计算时间

2018-06-17 00:14:16

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: agm002176509).

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 agm002176509
data_agm002176509
_cell_length_a     4.88564
_cell_length_b     5.61458
_cell_length_c     6.14285
_cell_angle_alpha  89.60706
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.49955
_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
  O1 O 0.24495 0.12616 0.38534 1.00000
  O2 O 0.25505 0.12616 0.88534 1.00000
  O3 O 0.75505 0.87384 0.61466 1.00000
  O4 O 0.74495 0.87384 0.11466 1.00000
  Zr1 Zr 0.48866 0.79576 0.35933 1.00000
  Zr2 Zr 0.98866 0.20424 0.14067 1.00000
  Zr3 Zr 0.51134 0.20424 0.64067 1.00000
  Zr4 Zr 0.01134 0.79576 0.85933 1.00000
  F1 F 0.78007 0.42494 0.88155 1.00000
  F2 F 0.71993 0.42494 0.38155 1.00000
  F3 F 0.21993 0.57506 0.11845 1.00000
  F4 F 0.28007 0.57506 0.61845 1.00000
获取直接链接