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Nd3InRh

Alexandria ALEX

Alex-ID: agm005802701 · Space group: C2/m (#12)

Basic Information

Formula
Nd3InRh
Alex-ID
agm005802701
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.15
ų
Cell a
4.0780
Å
Cell b
8.3389
Å
Cell c
9.4097
Å
α angle
74.59
°
β angle
77.49
°
γ angle
75.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3InRh
Nd
6.00 · 60.0%
In
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.4391
eV/atom
Corrected total energy
-53.2675
eV
Raw total energy
-53.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
8.6796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5190_spg12

Decomposition

Nd21(In2Rh5)2 Nd11In9Rh4 Nd4InRh

Computed at

2023-07-05 16:01:03.234308

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802701).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005802701
data_agm005802701
_cell_length_a     4.07798
_cell_length_b     8.33894
_cell_length_c     9.40970
_cell_angle_alpha  74.58530
_cell_angle_beta   77.48528
_cell_angle_gamma  75.84686
_cell_volume       295.14727
_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 0.83200 0.03815 0.29784 1.00000
  Nd2 Nd 0.16800 0.96185 0.70216 1.00000
  Nd3 Nd 0.58581 0.77800 0.05037 1.00000
  Nd4 Nd 0.41419 0.22200 0.94963 1.00000
  Nd5 Nd 0.86466 0.55280 0.71788 1.00000
  Nd6 Nd 0.13534 0.44720 0.28212 1.00000
  In1 In 0.42645 0.71985 0.42724 1.00000
  In2 In 0.57355 0.28015 0.57276 1.00000
  Rh1 Rh 0.23090 0.61696 0.92124 1.00000
  Rh2 Rh 0.76910 0.38304 0.07876 1.00000
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