导航

HEAS Data Platform · 材料科学计算数据库

AcH7

Alexandria ALEX

Alex-ID: agm078207366 · 空间群: P1 (#1)

基础信息

化学式
AcH7
Alex-ID
agm078207366
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
167.69
ų
晶胞参数 a
4.1318
Å
晶胞参数 b
4.1145
Å
晶胞参数 c
11.4981
Å
α 角
84.77
°
β 角
82.87
°
γ 角
59.89
°

组成

元素组成(原子分数)
组成信息
化学式
AcH7
Ac
2.00 · 12.5%
H
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3299
eV/atom
校正后总能量
-58.8512
eV
原始总能量
-58.8511
eV

电子结构

间接带隙
1.8767
eV
直接带隙
2.9202
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB7_395_spg1

分解产物

AcH7

计算时间

2025-05-28 22:38:43

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: agm078207366).

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 agm078207366
data_agm078207366
_cell_length_a     4.13176
_cell_length_b     4.11451
_cell_length_c     11.49813
_cell_angle_alpha  84.77428
_cell_angle_beta   82.87480
_cell_angle_gamma  59.88729
_cell_volume       167.68878
_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 0.50530 0.71840 0.98175 1.00000
  Ac2 Ac 0.07641 0.35097 0.30008 1.00000
  H1 H 0.96922 0.21077 0.54378 1.00000
  H2 H 0.77539 0.36265 0.52805 1.00000
  H3 H 0.16731 0.60482 0.66541 1.00000
  H4 H 0.44211 0.69391 0.19651 1.00000
  H5 H 0.43923 0.02639 0.73300 1.00000
  H6 H 0.54241 0.83868 0.70440 1.00000
  H7 H 0.88982 0.27539 0.78260 1.00000
  H8 H 0.83053 0.04996 0.00797 1.00000
  H9 H 0.70618 0.27490 0.78118 1.00000
  H10 H 0.74011 0.01839 0.30945 1.00000
  H11 H 0.19160 0.41238 0.88495 1.00000
  H12 H 0.14154 0.37438 0.08416 1.00000
  H13 H 0.20039 0.61337 0.59958 1.00000
  H14 H 0.38246 0.67464 0.39713 1.00000
获取直接链接