CrAgH8(OF)4

Alexandria ALEX

Alex-ID: agm006325663 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CrAgH8(OF)4

Alex-ID

agm006325663

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

363.01

Å³

晶胞参数 a

6.8485

晶胞参数 b

7.1843

晶胞参数 c

7.6557

α 角

90.00

β 角

105.48

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CrAgH8(OF)4

2.00 · 5.6%

16.00 · 44.4%

8.00 · 22.2%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-1.7488

eV/atom

校正后总能量

-190.7717

原始总能量

-181.1274

电子结构

间接带隙

1.9509

直接带隙

1.9509

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

ABC4D4E8_0_spg11

分解产物

H3OF CrH6(OF)3 Ag2F AgO

计算时间

2025-01-22 15:38:22

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: agm006325663).

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 agm006325663
data_agm006325663
_cell_length_a     6.84846
_cell_length_b     7.18435
_cell_length_c     7.65567
_cell_angle_alpha  90.00000
_cell_angle_beta   105.48012
_cell_angle_gamma  90.00000
_cell_volume       363.00742
_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
  Cr1 Cr 0.22173 0.25000 0.95105 1.00000
  Cr2 Cr 0.77827 0.75000 0.04895 1.00000
  Ag1 Ag 0.46383 0.25000 0.43646 1.00000
  Ag2 Ag 0.53617 0.75000 0.56354 1.00000
  H1 H 0.54833 0.36475 0.86798 1.00000
  H2 H 0.45167 0.86475 0.13202 1.00000
  H3 H 0.45167 0.63525 0.13202 1.00000
  H4 H 0.54833 0.13525 0.86798 1.00000
  H5 H 0.94912 0.36272 0.11689 1.00000
  H6 H 0.05088 0.86272 0.88311 1.00000
  H7 H 0.05088 0.63728 0.88311 1.00000
  H8 H 0.94912 0.13728 0.11689 1.00000
  H9 H 0.85522 0.45890 0.60834 1.00000
  H10 H 0.14478 0.95890 0.39166 1.00000
  H11 H 0.14478 0.54110 0.39166 1.00000
  H12 H 0.85522 0.04110 0.60834 1.00000
  H13 H 0.79427 0.51026 0.39945 1.00000
  H14 H 0.20573 0.01026 0.60055 1.00000
  H15 H 0.20573 0.48974 0.60055 1.00000
  H16 H 0.79427 0.98974 0.39945 1.00000
  O1 O 0.46115 0.25000 0.84274 1.00000
  O2 O 0.53885 0.75000 0.15726 1.00000
  O3 O 0.97209 0.25000 0.04897 1.00000
  O4 O 0.02791 0.75000 0.95103 1.00000
  O5 O 0.73881 0.48617 0.50396 1.00000
  O6 O 0.26119 0.98617 0.49604 1.00000
  O7 O 0.26119 0.51383 0.49604 1.00000
  O8 O 0.73881 0.01383 0.50396 1.00000
  F1 F 0.09326 0.44699 0.77675 1.00000
  F2 F 0.90674 0.94699 0.22325 1.00000
  F3 F 0.90674 0.55301 0.22325 1.00000
  F4 F 0.09326 0.05301 0.77675 1.00000
  F5 F 0.34396 0.43979 0.12157 1.00000
  F6 F 0.65604 0.93979 0.87843 1.00000
  F7 F 0.65604 0.56021 0.87843 1.00000
  F8 F 0.34396 0.06021 0.12157 1.00000

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