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Dy3(CBr)2

Alexandria ALEX

Alex-ID: agm003304516 · 空间群: C2/m (#12)

基础信息

化学式
Dy3(CBr)2
Alex-ID
agm003304516
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
159.70
ų
晶胞参数 a
3.5963
Å
晶胞参数 b
6.3194
Å
晶胞参数 c
7.4256
Å
α 角
98.63
°
β 角
90.00
°
γ 角
106.64
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3(CBr)2
Dy
3.00 · 42.9%
C
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2743
eV/atom
形成能
-0.7483
eV/atom
校正后总能量
-40.8427
eV
原始总能量
-40.8427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0501
eV
费米能级态密度
3.8451
总磁矩
0.8729
μB

其他信息

原型 ID

A2B2C3_98_spg12

分解产物

Dy2CBr Dy4C5 Dy2CBr2

计算时间

2022-01-23 05:38:23.892598

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: agm003304516).

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 agm003304516
data_agm003304516
_cell_length_a     3.59634
_cell_length_b     6.31937
_cell_length_c     7.42560
_cell_angle_alpha  98.63299
_cell_angle_beta   90.00033
_cell_angle_gamma  106.63782
_cell_volume       159.69663
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.77064 0.54186 0.20296 1.00000
  Dy3 Dy 0.22936 0.45814 0.79704 1.00000
  C1 C 0.63593 0.27127 0.93632 1.00000
  C2 C 0.36407 0.72873 0.06368 1.00000
  Br1 Br 0.87906 0.75685 0.61904 1.00000
  Br2 Br 0.12094 0.24315 0.38096 1.00000
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