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Ac3H3C

Alexandria ALEX

Alex-ID: agm006409762 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ac3H3C
Alex-ID
agm006409762
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
299.06
ų
晶胞参数 a
7.9065
Å
晶胞参数 b
7.9065
Å
晶胞参数 c
7.9065
Å
α 角
53.83
°
β 角
53.83
°
γ 角
53.83
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3H3C
Ac
6.00 · 42.9%
H
6.00 · 42.9%
C
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1298
eV/atom
形成能
-0.3176
eV/atom
校正后总能量
-66.9839
eV
原始总能量
-66.9839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
6.8831
总磁矩
1.0646
μB

其他信息

原型 ID

AB3C3_284_spg148

分解产物

AcHC AcH2 Ac

计算时间

2024-02-27 10:12:26

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: agm006409762).

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 agm006409762
data_agm006409762
_cell_length_a     7.90651
_cell_length_b     7.90651
_cell_length_c     7.90651
_cell_angle_alpha  53.82533
_cell_angle_beta   53.82533
_cell_angle_gamma  53.82533
_cell_volume       299.05586
_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 0.72513 0.43299 0.08015 1.00000
  Ac2 Ac 0.08015 0.72513 0.43299 1.00000
  Ac3 Ac 0.43299 0.08015 0.72513 1.00000
  Ac4 Ac 0.56701 0.91985 0.27487 1.00000
  Ac5 Ac 0.91985 0.27487 0.56701 1.00000
  Ac6 Ac 0.27487 0.56701 0.91985 1.00000
  H1 H 0.55449 0.19267 0.87252 1.00000
  H2 H 0.19267 0.87252 0.55449 1.00000
  H3 H 0.87252 0.55449 0.19267 1.00000
  H4 H 0.12748 0.44551 0.80733 1.00000
  H5 H 0.80733 0.12748 0.44551 1.00000
  H6 H 0.44551 0.80733 0.12748 1.00000
  C1 C 0.66774 0.66774 0.66774 1.00000
  C2 C 0.33226 0.33226 0.33226 1.00000
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