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Nd3RhI2

Alexandria ALEX

Alex-ID: agm034292314 · 空间群: C2/m (#12)

基础信息

化学式
Nd3RhI2
Alex-ID
agm034292314
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
397.46
ų
晶胞参数 a
7.5856
Å
晶胞参数 b
7.5856
Å
晶胞参数 c
8.3585
Å
α 角
81.20
°
β 角
98.80
°
γ 角
60.20
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3RhI2
Nd
6.00 · 50.0%
Rh
2.00 · 16.7%
I
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0643
eV/atom
形成能
-0.8975
eV/atom
校正后总能量
-60.3073
eV
原始总能量
-60.3072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
7.7263
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_1840_spg65

分解产物

Nd2RhI Nd NdI2

计算时间

2025-04-14 06:34:27

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: agm034292314).

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 agm034292314
data_agm034292314
_cell_length_a     7.58564
_cell_length_b     7.58564
_cell_length_c     8.35855
_cell_angle_alpha  81.19679
_cell_angle_beta   98.80321
_cell_angle_gamma  60.19932
_cell_volume       397.45522
_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 0.55537 0.06642 0.30527 1.00000
  Nd2 Nd 0.68720 0.31280 0.69216 1.00000
  Nd3 Nd 0.44463 0.93358 0.69473 1.00000
  Nd4 Nd 0.06642 0.55537 0.69473 1.00000
  Nd5 Nd 0.93358 0.44463 0.30527 1.00000
  Nd6 Nd 0.31280 0.68720 0.30784 1.00000
  Rh1 Rh 0.33257 0.33257 0.50000 1.00000
  Rh2 Rh 0.66743 0.66743 0.50000 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  I3 I 0.84343 0.84343 0.00000 1.00000
  I4 I 0.15657 0.15657 0.00000 1.00000
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