NdDySc2(Cr8Cu3)2

Alexandria ALEX

Alex-ID: agm010604757 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

NdDySc2(Cr8Cu3)2

Alex-ID

agm010604757

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

379.90

Å³

晶胞参数 a

6.6858

晶胞参数 b

6.6858

晶胞参数 c

12.4328

α 角

90.53

β 角

90.53

γ 角

43.13

组成

元素组成（原子分数）

组成信息

化学式

NdDySc2(Cr8Cu3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.3688

eV/atom

形成能

0.2841

eV/atom

校正后总能量

-193.5870

原始总能量

-193.5870

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

23.3947

总磁矩

7.2832

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

DyCu2 NdCu2 Cr ScCu

计算时间

2024-07-13 11:14:20.255152

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: agm010604757).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010604757
data_agm010604757
_cell_length_a     6.68575
_cell_length_b     6.68575
_cell_length_c     12.43282
_cell_angle_alpha  90.53439
_cell_angle_beta   90.53439
_cell_angle_gamma  43.12754
_cell_volume       379.89695
_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 0.50181 0.50181 0.49832 1.00000
  Dy1 Dy 0.00133 0.00133 0.99850 1.00000
  Sc1 Sc 0.69588 0.69588 0.30163 1.00000
  Sc2 Sc 0.19669 0.19669 0.80572 1.00000
  Cr1 Cr 0.60061 0.60061 0.10587 1.00000
  Cr2 Cr 0.10484 0.10484 0.60901 1.00000
  Cr3 Cr 0.89169 0.89169 0.39508 1.00000
  Cr4 Cr 0.39354 0.39354 0.89936 1.00000
  Cr5 Cr 0.11760 0.11760 0.38122 1.00000
  Cr6 Cr 0.61705 0.61705 0.88435 1.00000
  Cr7 Cr 0.37470 0.37470 0.12358 1.00000
  Cr8 Cr 0.87524 0.87524 0.62636 1.00000
  Cr9 Cr 0.24598 0.74395 0.24947 1.00000
  Cr10 Cr 0.74770 0.24420 0.75499 1.00000
  Cr11 Cr 0.74395 0.24598 0.24947 1.00000
  Cr12 Cr 0.24420 0.74770 0.75499 1.00000
  Cr13 Cr 0.99666 0.49990 0.50428 1.00000
  Cr14 Cr 0.49598 0.99855 0.00487 1.00000
  Cr15 Cr 0.49990 0.99666 0.50428 1.00000
  Cr16 Cr 0.99855 0.49598 0.00487 1.00000
  Cu1 Cu 0.32222 0.32222 0.32936 1.00000
  Cu2 Cu 0.82384 0.82384 0.83365 1.00000
  Cu3 Cu 0.16700 0.16700 0.17495 1.00000
  Cu4 Cu 0.66992 0.66992 0.67890 1.00000
  Cu5 Cu 0.83682 0.83682 0.16207 1.00000
  Cu6 Cu 0.33632 0.33632 0.66486 1.00000

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