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NdDyCo14C

Alexandria ALEX

Alex-ID: agm022929322 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式
NdDyCo14C
Alex-ID
agm022929322
元素数
4
位点数
68
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
853.41
ų
晶胞参数 a
8.5930
Å
晶胞参数 b
8.5930
Å
晶胞参数 c
11.5575
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdDyCo14C
Nd
4.00 · 5.9%
Dy
4.00 · 5.9%
Co
56.00 · 82.4%
C
4.00 · 5.9%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-0.0761
eV/atom
校正后总能量
-478.5080
eV
原始总能量
-478.5080
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
68.7215
总磁矩
70.3044
μB

其他信息

原型 ID

ABCD14_0_spg136

分解产物

Dy2Co17 Nd2Co17 NdCoC2 Co

计算时间

2024-11-07 02:54:45.048642

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: agm022929322).

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 agm022929322
data_agm022929322
_cell_length_a     8.59302
_cell_length_b     8.59302
_cell_length_c     11.55752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       853.40740
_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
  Nd1 Nd 0.73128 0.26872 0.50000 1.00000
  Nd2 Nd 0.26872 0.73128 0.50000 1.00000
  Nd3 Nd 0.76872 0.76872 0.00000 1.00000
  Nd4 Nd 0.23128 0.23128 0.00000 1.00000
  Dy1 Dy 0.14676 0.14676 0.50000 1.00000
  Dy2 Dy 0.85324 0.85324 0.50000 1.00000
  Dy3 Dy 0.35324 0.64676 0.00000 1.00000
  Dy4 Dy 0.64676 0.35324 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.10861 1.00000
  Co2 Co 0.50000 0.50000 0.60861 1.00000
  Co3 Co 0.00000 0.00000 0.89139 1.00000
  Co4 Co 0.50000 0.50000 0.39139 1.00000
  Co5 Co 0.64112 0.03454 0.32067 1.00000
  Co6 Co 0.35888 0.96546 0.32067 1.00000
  Co7 Co 0.85888 0.53454 0.82067 1.00000
  Co8 Co 0.14112 0.46546 0.82067 1.00000
  Co9 Co 0.35888 0.96546 0.67933 1.00000
  Co10 Co 0.64112 0.03454 0.67933 1.00000
  Co11 Co 0.14112 0.46546 0.17933 1.00000
  Co12 Co 0.85888 0.53454 0.17933 1.00000
  Co13 Co 0.03454 0.64112 0.32067 1.00000
  Co14 Co 0.96546 0.35888 0.32067 1.00000
  Co15 Co 0.53454 0.85888 0.82067 1.00000
  Co16 Co 0.46546 0.14112 0.82067 1.00000
  Co17 Co 0.96546 0.35888 0.67933 1.00000
  Co18 Co 0.03454 0.64112 0.67933 1.00000
  Co19 Co 0.46546 0.14112 0.17933 1.00000
  Co20 Co 0.53454 0.85888 0.17933 1.00000
  Co21 Co 0.42910 0.22530 0.37899 1.00000
  Co22 Co 0.57090 0.77470 0.37899 1.00000
  Co23 Co 0.07090 0.72530 0.87899 1.00000
  Co24 Co 0.92910 0.27470 0.87899 1.00000
  Co25 Co 0.57090 0.77470 0.62101 1.00000
  Co26 Co 0.42910 0.22530 0.62101 1.00000
  Co27 Co 0.92910 0.27470 0.12101 1.00000
  Co28 Co 0.07090 0.72530 0.12101 1.00000
  Co29 Co 0.22530 0.42910 0.37899 1.00000
  Co30 Co 0.77470 0.57090 0.37899 1.00000
  Co31 Co 0.72530 0.07090 0.87899 1.00000
  Co32 Co 0.27470 0.92910 0.87899 1.00000
  Co33 Co 0.77470 0.57090 0.62101 1.00000
  Co34 Co 0.22530 0.42910 0.62101 1.00000
  Co35 Co 0.27470 0.92910 0.12101 1.00000
  Co36 Co 0.72530 0.07090 0.12101 1.00000
  Co37 Co 0.68299 0.31701 0.25109 1.00000
  Co38 Co 0.31701 0.68299 0.25109 1.00000
  Co39 Co 0.81701 0.81701 0.75109 1.00000
  Co40 Co 0.18299 0.18299 0.75109 1.00000
  Co41 Co 0.31701 0.68299 0.74891 1.00000
  Co42 Co 0.68299 0.31701 0.74891 1.00000
  Co43 Co 0.18299 0.18299 0.24891 1.00000
  Co44 Co 0.81701 0.81701 0.24891 1.00000
  Co45 Co 0.90315 0.09685 0.29542 1.00000
  Co46 Co 0.09685 0.90315 0.29542 1.00000
  Co47 Co 0.59685 0.59685 0.79542 1.00000
  Co48 Co 0.40315 0.40315 0.79542 1.00000
  Co49 Co 0.09685 0.90315 0.70458 1.00000
  Co50 Co 0.90315 0.09685 0.70458 1.00000
  Co51 Co 0.40315 0.40315 0.20458 1.00000
  Co52 Co 0.59685 0.59685 0.20458 1.00000
  Co53 Co 0.50000 0.00000 0.50000 1.00000
  Co54 Co 0.00000 0.50000 0.00000 1.00000
  Co55 Co 0.00000 0.50000 0.50000 1.00000
  Co56 Co 0.50000 0.00000 0.00000 1.00000
  C1 C 0.37655 0.37655 0.50000 1.00000
  C2 C 0.62345 0.62345 0.50000 1.00000
  C3 C 0.12345 0.87655 0.00000 1.00000
  C4 C 0.87655 0.12345 0.00000 1.00000
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