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Nd23Cd4Ru7

Alexandria ALEX

Alex-ID: agm005249652 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Nd23Cd4Ru7
Alex-ID
agm005249652
元素数
3
位点数
68
空间群
P6_3mc (#186)
晶系
hexagonal
体积
1,943.54
ų
晶胞参数 a
10.0031
Å
晶胞参数 b
10.0031
Å
晶胞参数 c
22.4281
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
Nd23Cd4Ru7
Nd
46.00 · 67.6%
Cd
8.00 · 11.8%
Ru
14.00 · 20.6%

能量与稳定性

凸包上方能量
0.0024
eV/atom
形成能
-0.2461
eV/atom
校正后总能量
-373.5129
eV
原始总能量
-373.5129
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
66.0339
总磁矩
0.0004
μB

其他信息

原型 ID

A4B7C23_0_spg186

分解产物

Nd7Ru3 Nd4CdRu

计算时间

2023-01-01 22:41:51.625680

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: agm005249652).

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 agm005249652
data_agm005249652
_cell_length_a     10.00312
_cell_length_b     10.00312
_cell_length_c     22.42805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       1943.53739
_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 0.20691 0.41382 0.72023 1.00000
  Nd2 Nd 0.20691 0.79309 0.72023 1.00000
  Nd3 Nd 0.79309 0.58618 0.22023 1.00000
  Nd4 Nd 0.58618 0.79309 0.72023 1.00000
  Nd5 Nd 0.79309 0.20691 0.22023 1.00000
  Nd6 Nd 0.41382 0.20691 0.22023 1.00000
  Nd7 Nd 0.79309 0.58618 0.94720 1.00000
  Nd8 Nd 0.79309 0.20691 0.94720 1.00000
  Nd9 Nd 0.20691 0.41382 0.44720 1.00000
  Nd10 Nd 0.41382 0.20691 0.94720 1.00000
  Nd11 Nd 0.20691 0.79309 0.44720 1.00000
  Nd12 Nd 0.58618 0.79309 0.44720 1.00000
  Nd13 Nd 0.20660 0.41321 0.99028 1.00000
  Nd14 Nd 0.20660 0.79340 0.99028 1.00000
  Nd15 Nd 0.79340 0.58679 0.49028 1.00000
  Nd16 Nd 0.58679 0.79340 0.99028 1.00000
  Nd17 Nd 0.79340 0.20660 0.49028 1.00000
  Nd18 Nd 0.41321 0.20660 0.49028 1.00000
  Nd19 Nd 0.87312 0.74624 0.63646 1.00000
  Nd20 Nd 0.87312 0.12688 0.63646 1.00000
  Nd21 Nd 0.12688 0.25376 0.13646 1.00000
  Nd22 Nd 0.25376 0.12688 0.63646 1.00000
  Nd23 Nd 0.12688 0.87312 0.13646 1.00000
  Nd24 Nd 0.74624 0.87312 0.13646 1.00000
  Nd25 Nd 0.45936 0.91872 0.85571 1.00000
  Nd26 Nd 0.45936 0.54064 0.85571 1.00000
  Nd27 Nd 0.54064 0.08128 0.35571 1.00000
  Nd28 Nd 0.08128 0.54064 0.85571 1.00000
  Nd29 Nd 0.54064 0.45936 0.35571 1.00000
  Nd30 Nd 0.91872 0.45936 0.35571 1.00000
  Nd31 Nd 0.00000 0.00000 0.99972 1.00000
  Nd32 Nd 0.00000 0.00000 0.49972 1.00000
  Nd33 Nd 0.45959 0.91918 0.58451 1.00000
  Nd34 Nd 0.45959 0.54041 0.58451 1.00000
  Nd35 Nd 0.54041 0.08082 0.08451 1.00000
  Nd36 Nd 0.08082 0.54041 0.58451 1.00000
  Nd37 Nd 0.54041 0.45959 0.08451 1.00000
  Nd38 Nd 0.91918 0.45959 0.08451 1.00000
  Nd39 Nd 0.79487 0.58975 0.78206 1.00000
  Nd40 Nd 0.79487 0.20513 0.78206 1.00000
  Nd41 Nd 0.20513 0.41025 0.28206 1.00000
  Nd42 Nd 0.41025 0.20513 0.78206 1.00000
  Nd43 Nd 0.20513 0.79487 0.28206 1.00000
  Nd44 Nd 0.58975 0.79487 0.28206 1.00000
  Nd45 Nd 0.66667 0.33333 0.64618 1.00000
  Nd46 Nd 0.33333 0.66667 0.14618 1.00000
  Cd1 Cd 0.00000 0.00000 0.75015 1.00000
  Cd2 Cd 0.00000 0.00000 0.25015 1.00000
  Cd3 Cd 0.10624 0.21247 0.86274 1.00000
  Cd4 Cd 0.10624 0.89376 0.86274 1.00000
  Cd5 Cd 0.89376 0.78753 0.36274 1.00000
  Cd6 Cd 0.78753 0.89376 0.86274 1.00000
  Cd7 Cd 0.89376 0.10624 0.36274 1.00000
  Cd8 Cd 0.21247 0.10624 0.36274 1.00000
  Ru1 Ru 0.51680 0.03359 0.70989 1.00000
  Ru2 Ru 0.51680 0.48320 0.70989 1.00000
  Ru3 Ru 0.48320 0.96641 0.20989 1.00000
  Ru4 Ru 0.96641 0.48320 0.70989 1.00000
  Ru5 Ru 0.48320 0.51680 0.20989 1.00000
  Ru6 Ru 0.03359 0.51680 0.20989 1.00000
  Ru7 Ru 0.66667 0.33333 0.86782 1.00000
  Ru8 Ru 0.33333 0.66667 0.36782 1.00000
  Ru9 Ru 0.14635 0.29271 0.56188 1.00000
  Ru10 Ru 0.14635 0.85365 0.56188 1.00000
  Ru11 Ru 0.85365 0.70729 0.06188 1.00000
  Ru12 Ru 0.70729 0.85365 0.56188 1.00000
  Ru13 Ru 0.85365 0.14635 0.06188 1.00000
  Ru14 Ru 0.29271 0.14635 0.06188 1.00000
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