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Nd2MnGe5Rh2

Alexandria ALEX

Alex-ID: agm044685989 · 空间群: Ibam (#72)

基础信息

化学式
Nd2MnGe5Rh2
Alex-ID
agm044685989
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
370.66
ų
晶胞参数 a
8.5040
Å
晶胞参数 b
8.5040
Å
晶胞参数 c
8.5040
Å
α 角
139.08
°
β 角
106.73
°
γ 角
87.51
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2MnGe5Rh2
Nd
4.00 · 20.0%
Mn
2.00 · 10.0%
Ge
10.00 · 50.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-0.6986
eV/atom
校正后总能量
-126.9790
eV
原始总能量
-126.9790
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
12.2799
总磁矩
5.1649
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Nd2Ge5Rh3 Nd(MnGe)2 Nd(MnGe)6 Nd3Ge5

计算时间

2024-11-07 23:43:50.714817

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: agm044685989).

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 agm044685989
data_agm044685989
_cell_length_a     8.50402
_cell_length_b     8.50402
_cell_length_c     8.50402
_cell_angle_alpha  139.07618
_cell_angle_beta   106.72912
_cell_angle_gamma  87.51094
_cell_volume       370.65792
_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 0.90220 0.13355 0.76865 1.00000
  Nd2 Nd 0.36490 0.63355 0.73135 1.00000
  Nd3 Nd 0.09780 0.86645 0.23135 1.00000
  Nd4 Nd 0.63510 0.36645 0.26865 1.00000
  Mn1 Mn 0.50000 0.75000 0.25000 1.00000
  Mn2 Mn 0.50000 0.25000 0.75000 1.00000
  Ge1 Ge 0.24049 0.40431 0.83618 1.00000
  Ge2 Ge 0.56814 0.90431 0.66382 1.00000
  Ge3 Ge 0.75951 0.59569 0.16382 1.00000
  Ge4 Ge 0.43186 0.09569 0.33618 1.00000
  Ge5 Ge 0.00000 0.25000 0.25000 1.00000
  Ge6 Ge 0.00000 0.75000 0.75000 1.00000
  Ge7 Ge 0.71535 0.96535 0.25000 1.00000
  Ge8 Ge 0.28465 0.03465 0.75000 1.00000
  Ge9 Ge 0.28465 0.53465 0.25000 1.00000
  Ge10 Ge 0.71535 0.46535 0.75000 1.00000
  Rh1 Rh 0.95904 0.35730 0.60174 1.00000
  Rh2 Rh 0.75556 0.85730 0.89826 1.00000
  Rh3 Rh 0.04096 0.64270 0.39826 1.00000
  Rh4 Rh 0.24444 0.14270 0.10174 1.00000
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