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AcTb(H3Ir)2

Alexandria ALEX

Alex-ID: agm004946641 · 空间群: C2/c (#15)

基础信息

化学式
AcTb(H3Ir)2
Alex-ID
agm004946641
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
236.25
ų
晶胞参数 a
6.2748
Å
晶胞参数 b
6.2748
Å
晶胞参数 c
6.6344
Å
α 角
103.64
°
β 角
103.64
°
γ 角
102.49
°

组成

元素组成(原子分数)
组成信息
化学式
AcTb(H3Ir)2
Ac
2.00 · 10.0%
Tb
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0603
eV/atom
形成能
-0.6243
eV/atom
校正后总能量
-104.2892
eV
原始总能量
-104.2892
eV

电子结构

间接带隙
0.0439
eV
直接带隙
0.0726
eV
费米能级态密度
4.3385
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_882_spg15

分解产物

AcH6Ir AcH4Ir TbH2 TbIr2

计算时间

2022-07-23 14:36:23.107523

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: agm004946641).

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 agm004946641
data_agm004946641
_cell_length_a     6.27479
_cell_length_b     6.27479
_cell_length_c     6.63440
_cell_angle_alpha  103.63866
_cell_angle_beta   103.63866
_cell_angle_gamma  102.48746
_cell_volume       236.25236
_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 0.14605 0.85395 0.25000 1.00000
  Ac2 Ac 0.85395 0.14605 0.75000 1.00000
  Tb1 Tb 0.59421 0.40579 0.25000 1.00000
  Tb2 Tb 0.40579 0.59421 0.75000 1.00000
  H1 H 0.91202 0.43181 0.11885 1.00000
  H2 H 0.56819 0.08798 0.38115 1.00000
  H3 H 0.08798 0.56819 0.88115 1.00000
  H4 H 0.43181 0.91202 0.61885 1.00000
  H5 H 0.23030 0.16859 0.01696 1.00000
  H6 H 0.83141 0.76970 0.48304 1.00000
  H7 H 0.76970 0.83141 0.98304 1.00000
  H8 H 0.16859 0.23030 0.51696 1.00000
  H9 H 0.31148 0.53579 0.37746 1.00000
  H10 H 0.46421 0.68852 0.12254 1.00000
  H11 H 0.68852 0.46421 0.62254 1.00000
  H12 H 0.53579 0.31148 0.87746 1.00000
  Ir1 Ir 0.33355 0.05310 0.81580 1.00000
  Ir2 Ir 0.94690 0.66645 0.68420 1.00000
  Ir3 Ir 0.66645 0.94690 0.18420 1.00000
  Ir4 Ir 0.05310 0.33355 0.31580 1.00000
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