C

Alexandria ALEX

Alex-ID: agm005268722 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Alex-ID

agm005268722

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

327.39

Å³

晶胞参数 a

4.8710

晶胞参数 b

8.9463

晶胞参数 c

8.2002

α 角

66.37

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

28.00 · 100.0%

能量与稳定性

凸包上方能量

0.7702

eV/atom

形成能

0.7702

eV/atom

校正后总能量

-236.7034

原始总能量

-236.7034

电子结构

间接带隙

0.2583

直接带隙

0.3168

费米能级态密度

1.7189

总磁矩

4.0122

μB

其他信息

原型 ID

A_745_spg5

分解产物

计算时间

2023-05-11 07:22:15.109060

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: agm005268722).

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 agm005268722
data_agm005268722
_cell_length_a     4.87103
_cell_length_b     8.94630
_cell_length_c     8.20017
_cell_angle_alpha  66.37273
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.38938
_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
  C1 C 0.67493 0.04204 0.39015 1.00000
  C2 C 0.17493 0.95796 0.60985 1.00000
  C3 C 0.39040 0.98751 0.45695 1.00000
  C4 C 0.89040 0.01249 0.54305 1.00000
  C5 C 0.20995 0.00157 0.32440 1.00000
  C6 C 0.70995 0.99843 0.67560 1.00000
  C7 C 0.19553 0.12662 0.16148 1.00000
  C8 C 0.69553 0.87338 0.83852 1.00000
  C9 C 0.19557 0.37309 0.83857 1.00000
  C10 C 0.69557 0.62691 0.16143 1.00000
  C11 C 0.20997 0.49819 0.67569 1.00000
  C12 C 0.70997 0.50181 0.32431 1.00000
  C13 C 0.39040 0.51239 0.54309 1.00000
  C14 C 0.89040 0.48761 0.45691 1.00000
  C15 C 0.67495 0.45786 0.60987 1.00000
  C16 C 0.17495 0.54214 0.39013 1.00000
  C17 C 0.93595 0.31004 0.91218 1.00000
  C18 C 0.43595 0.68996 0.08782 1.00000
  C19 C 0.93594 0.18969 0.08784 1.00000
  C20 C 0.43594 0.81031 0.91216 1.00000
  C21 C 0.69418 0.13127 0.19640 1.00000
  C22 C 0.19418 0.86873 0.80360 1.00000
  C23 C 0.45424 0.18987 0.08915 1.00000
  C24 C 0.95424 0.81013 0.91085 1.00000
  C25 C 0.45427 0.30984 0.91085 1.00000
  C26 C 0.95427 0.69016 0.08915 1.00000
  C27 C 0.69421 0.36851 0.80362 1.00000
  C28 C 0.19421 0.63149 0.19638 1.00000

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