CuPbF4

Alexandria ALEX

Alex-ID: agm078555350 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

CuPbF4

Alex-ID

agm078555350

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

384.02

Å³

晶胞参数 a

6.4167

晶胞参数 b

6.2835

晶胞参数 c

9.8970

α 角

90.00

β 角

105.77

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CuPbF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0362

eV/atom

形成能

-2.2333

eV/atom

校正后总能量

-107.8009

原始总能量

-107.8009

电子结构

间接带隙

0.5868

直接带隙

0.5890

费米能级态密度

-0.3747

总磁矩

3.9985

μB

其他信息

原型 ID

ABC4_4984_spg7

分解产物

CuPbF4

计算时间

2025-03-18 13:22:24

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: agm078555350).

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 agm078555350
data_agm078555350
_cell_length_a     6.41669
_cell_length_b     6.28348
_cell_length_c     9.89702
_cell_angle_alpha  90.00000
_cell_angle_beta   105.76760
_cell_angle_gamma  90.00000
_cell_volume       384.02456
_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
  Cu1 Cu 0.26622 0.48803 0.98126 1.00000
  Cu2 Cu 0.73305 0.01323 0.01808 1.00000
  Cu3 Cu 0.76622 0.51197 0.98126 1.00000
  Cu4 Cu 0.23305 0.98677 0.01808 1.00000
  Pb1 Pb 0.88350 0.21972 0.66631 1.00000
  Pb2 Pb 0.12394 0.28056 0.33657 1.00000
  Pb3 Pb 0.38350 0.78028 0.66631 1.00000
  Pb4 Pb 0.62394 0.71944 0.33657 1.00000
  F1 F 0.19091 0.47639 0.78402 1.00000
  F2 F 0.82160 0.01530 0.21593 1.00000
  F3 F 0.82981 0.49355 0.17782 1.00000
  F4 F 0.15600 0.97585 0.81982 1.00000
  F5 F 0.65600 0.02415 0.81982 1.00000
  F6 F 0.32981 0.50645 0.17782 1.00000
  F7 F 0.32160 0.98470 0.21593 1.00000
  F8 F 0.69091 0.52361 0.78402 1.00000
  F9 F 0.00742 0.31523 0.98275 1.00000
  F10 F 0.97461 0.82389 0.01501 1.00000
  F11 F 0.47461 0.17611 0.01501 1.00000
  F12 F 0.50742 0.68477 0.98275 1.00000
  F13 F 0.11293 0.04747 0.53259 1.00000
  F14 F 0.90004 0.45787 0.46939 1.00000
  F15 F 0.61293 0.95253 0.53259 1.00000
  F16 F 0.40004 0.54213 0.46939 1.00000

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