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Dy4Mn4Co12B3C

Alexandria ALEX

Alex-ID: agm010977014 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Dy4Mn4Co12B3C
Alex-ID
agm010977014
元素数
5
位点数
24
空间群
P-6m2 (#187)
晶系
hexagonal
体积
300.41
ų
晶胞参数 a
5.0685
Å
晶胞参数 b
5.0685
Å
晶胞参数 c
13.5026
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Mn4Co12B3C
Dy
4.00 · 16.7%
Mn
4.00 · 16.7%
Co
12.00 · 50.0%
B
3.00 · 12.5%
C
1.00 · 4.2%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.2636
eV/atom
校正后总能量
-176.1610
eV
原始总能量
-176.1610
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
23.7597
总磁矩
14.4127
μB

其他信息

原型 ID

AB3C4D4E12_2_spg187

分解产物

Dy2Co17 DyCo3 Dy11(Mn2C3)6 DyCo3B2 Mn2B

计算时间

2024-04-21 08:16:59.342908

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: agm010977014).

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 agm010977014
data_agm010977014
_cell_length_a     5.06855
_cell_length_b     5.06855
_cell_length_c     13.50259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.41028
_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 0.33333 0.66667 0.24905 1.00000
  Dy2 Dy 0.33333 0.66667 0.75095 1.00000
  Dy3 Dy 0.33333 0.66667 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.24953 1.00000
  Mn2 Mn 0.66667 0.33333 0.75047 1.00000
  Mn3 Mn 0.00000 0.00000 0.75199 1.00000
  Mn4 Mn 0.00000 0.00000 0.24801 1.00000
  Co1 Co 0.83095 0.66189 0.10052 1.00000
  Co2 Co 0.83332 0.66664 0.60539 1.00000
  Co3 Co 0.33811 0.16905 0.10052 1.00000
  Co4 Co 0.33336 0.16668 0.60539 1.00000
  Co5 Co 0.83095 0.16905 0.10052 1.00000
  Co6 Co 0.83332 0.16668 0.60539 1.00000
  Co7 Co 0.83095 0.66189 0.89948 1.00000
  Co8 Co 0.83332 0.66664 0.39461 1.00000
  Co9 Co 0.33811 0.16905 0.89948 1.00000
  Co10 Co 0.33336 0.16668 0.39461 1.00000
  Co11 Co 0.83095 0.16905 0.89948 1.00000
  Co12 Co 0.83332 0.16668 0.39461 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
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