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Dy3(BC)4

Alexandria ALEX

Alex-ID: agm003381237 · 空间群: Amm2 (#38)

基础信息

化学式
Dy3(BC)4
Alex-ID
agm003381237
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
128.84
ų
晶胞参数 a
2.9056
Å
晶胞参数 b
5.3024
Å
晶胞参数 c
8.6952
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.90
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3(BC)4
Dy
3.00 · 27.3%
B
4.00 · 36.4%
C
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.4581
eV/atom
形成能
-0.0128
eV/atom
校正后总能量
-77.5568
eV
原始总能量
-77.5568
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.8264
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_63_spg38

分解产物

DyB2C Dy(BC)2 Dy2BC2

计算时间

2022-02-09 01:14:21.309953

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: agm003381237).

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 agm003381237
data_agm003381237
_cell_length_a     2.90564
_cell_length_b     5.30237
_cell_length_c     8.69524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.90213
_cell_volume       128.83897
_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 0.40283 0.80567 0.29412 1.00000
  Dy2 Dy 0.40283 0.80567 0.70588 1.00000
  Dy3 Dy 0.14057 0.28114 0.00000 1.00000
  B1 B 0.78116 0.56232 0.50000 1.00000
  B2 B 0.40648 0.81296 0.00000 1.00000
  B3 B 0.14309 0.28617 0.67696 1.00000
  B4 B 0.14309 0.28617 0.32304 1.00000
  C1 C 0.64212 0.28424 0.75871 1.00000
  C2 C 0.64212 0.28424 0.24129 1.00000
  C3 C 0.21402 0.42803 0.50000 1.00000
  C4 C 0.88019 0.76038 0.00000 1.00000
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