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Ac2H5C2

Alexandria ALEX

Alex-ID: agm007051602 · 空间群: Pm (#6)

基础信息

化学式
Ac2H5C2
Alex-ID
agm007051602
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
144.87
ų
晶胞参数 a
3.9993
Å
晶胞参数 b
7.0873
Å
晶胞参数 c
7.9003
Å
α 角
54.18
°
β 角
120.32
°
γ 角
124.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2H5C2
H
5.00 · 55.6%
Ac
2.00 · 22.2%
C
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.4450
eV/atom
形成能
-0.0683
eV/atom
校正后总能量
-43.4776
eV
原始总能量
-43.4776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
3.3466
总磁矩
-0.2790
μB

其他信息

原型 ID

A2B2C5_834_spg1

分解产物

Ac4H9 AcH3 C

计算时间

2024-01-03 15:03:25.515179

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: agm007051602).

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 agm007051602
data_agm007051602
_cell_length_a     3.99932
_cell_length_b     7.08726
_cell_length_c     7.90028
_cell_angle_alpha  54.18090
_cell_angle_beta   120.32178
_cell_angle_gamma  124.23720
_cell_volume       144.87023
_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
  H1 H 0.40263 0.78453 0.16881 1.00000
  H2 H 0.62073 0.38910 0.72614 1.00000
  H3 H 0.05346 0.38557 0.72659 1.00000
  H4 H 0.06921 0.52422 0.32501 1.00000
  H5 H 0.94935 0.78661 0.16821 1.00000
  Ac1 Ac 0.36804 0.88018 0.76528 1.00000
  Ac2 Ac 0.57431 0.23070 0.12121 1.00000
  C1 C 0.90507 0.33952 0.84251 1.00000
  C2 C 0.05727 0.67959 0.15625 1.00000
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