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Ac2HI3

Alexandria ALEX

Alex-ID: agm003428693 · 空间群: C2/m (#12)

基础信息

化学式
Ac2HI3
Alex-ID
agm003428693
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
468.12
ų
晶胞参数 a
4.3828
Å
晶胞参数 b
9.9871
Å
晶胞参数 c
11.6738
Å
α 角
71.20
°
β 角
79.18
°
γ 角
77.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2HI3
Ac
4.00 · 33.3%
H
2.00 · 16.7%
I
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0987
eV/atom
形成能
-1.1448
eV/atom
校正后总能量
-45.9515
eV
原始总能量
-45.9515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
5.2525
总磁矩
1.9636
μB

其他信息

原型 ID

AB2C3_82_spg12

分解产物

AcHI2 Ac AcI3

计算时间

2022-02-13 08:34:28.280279

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: agm003428693).

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 agm003428693
data_agm003428693
_cell_length_a     4.38276
_cell_length_b     9.98709
_cell_length_c     11.67378
_cell_angle_alpha  71.19892
_cell_angle_beta   79.18035
_cell_angle_gamma  77.32494
_cell_volume       468.11976
_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 0.86257 0.48268 0.79218 1.00000
  Ac2 Ac 0.13743 0.51732 0.20782 1.00000
  Ac3 Ac 0.58001 0.30238 0.53760 1.00000
  Ac4 Ac 0.41999 0.69762 0.46240 1.00000
  H1 H 0.42392 0.48922 0.66295 1.00000
  H2 H 0.57608 0.51078 0.33705 1.00000
  I1 I 0.04397 0.15052 0.76154 1.00000
  I2 I 0.95603 0.84948 0.23846 1.00000
  I3 I 0.66036 0.69039 0.98890 1.00000
  I4 I 0.33964 0.30961 0.01110 1.00000
  I5 I 0.77304 0.83108 0.62285 1.00000
  I6 I 0.22696 0.16892 0.37715 1.00000
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