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Ca2Dy(CrH4)3

Alexandria ALEX

Alex-ID: agm006676331 · 空间群: R-3m (#166)

基础信息

化学式
Ca2Dy(CrH4)3
Alex-ID
agm006676331
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
159.48
ų
晶胞参数 a
6.0829
Å
晶胞参数 b
6.0829
Å
晶胞参数 c
6.0829
Å
α 角
60.09
°
β 角
60.09
°
γ 角
60.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Dy(CrH4)3
Ca
2.00 · 11.1%
Dy
1.00 · 5.6%
Cr
3.00 · 16.7%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.3503
eV/atom
校正后总能量
-82.6598
eV
原始总能量
-82.6597
eV

电子结构

间接带隙
0.0913
eV
直接带隙
0.1142
eV
费米能级态密度
1.4965
总磁矩
5.0027
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

Ca2CrH6 CaCrH5 DyH3 CrH

计算时间

2024-02-23 07:27:44

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: agm006676331).

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 agm006676331
data_agm006676331
_cell_length_a     6.08285
_cell_length_b     6.08285
_cell_length_c     6.08285
_cell_angle_alpha  60.09233
_cell_angle_beta   60.09233
_cell_angle_gamma  60.09233
_cell_volume       159.48293
_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
  Ca1 Ca 0.38694 0.38694 0.38694 1.00000
  Ca2 Ca 0.61306 0.61306 0.61306 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  H1 H 0.15944 0.72244 0.72244 1.00000
  H2 H 0.56010 0.13969 0.13969 1.00000
  H3 H 0.13969 0.13969 0.56010 1.00000
  H4 H 0.72244 0.72244 0.15944 1.00000
  H5 H 0.13969 0.56010 0.13969 1.00000
  H6 H 0.72244 0.15944 0.72244 1.00000
  H7 H 0.84056 0.27756 0.27756 1.00000
  H8 H 0.43990 0.86031 0.86031 1.00000
  H9 H 0.86031 0.86031 0.43990 1.00000
  H10 H 0.27756 0.27756 0.84056 1.00000
  H11 H 0.86031 0.43990 0.86031 1.00000
  H12 H 0.27756 0.84056 0.27756 1.00000
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