Ac7Pb4C

Alexandria ALEX

Alex-ID: agm003667091 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac7Pb4C

Alex-ID

agm003667091

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

482.57

Å³

晶胞参数 a

5.5767

晶胞参数 b

10.4061

晶胞参数 c

9.1763

α 角

76.86

β 角

72.31

γ 角

74.46

组成

元素组成（原子分数）

组成信息

化学式

Ac7Pb4C

7.00 · 58.3%

4.00 · 33.3%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.2380

eV/atom

形成能

-0.2059

eV/atom

校正后总能量

-55.2867

原始总能量

-55.2867

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.5804

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C7_98_spg12

分解产物

Ac5Pb3 Ac4Pb3 AcC2

计算时间

2022-04-08 16:32:44.364425

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: agm003667091).

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 agm003667091
data_agm003667091
_cell_length_a     5.57668
_cell_length_b     10.40610
_cell_length_c     9.17630
_cell_angle_alpha  76.86142
_cell_angle_beta   72.31020
_cell_angle_gamma  74.45753
_cell_volume       482.56950
_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
  Ac1 Ac 0.78292 0.86696 0.56720 1.00000
  Ac2 Ac 0.21708 0.13304 0.43280 1.00000
  Ac3 Ac 0.06489 0.75778 0.11244 1.00000
  Ac4 Ac 0.93511 0.24222 0.88756 1.00000
  Ac5 Ac 0.36153 0.53680 0.74013 1.00000
  Ac6 Ac 0.50000 0.00000 0.00000 1.00000
  Ac7 Ac 0.63847 0.46320 0.25987 1.00000
  Pb1 Pb 0.57993 0.22331 0.61683 1.00000
  Pb2 Pb 0.42007 0.77669 0.38317 1.00000
  Pb3 Pb 0.72194 0.65831 0.89781 1.00000
  Pb4 Pb 0.27806 0.34169 0.10219 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000

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