Nd(In2Rh)2

Alexandria ALEX

Alex-ID: agm005961915 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Nd(In2Rh)2

Alex-ID

agm005961915

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

606.82

Å³

Cell a

4.5619

Cell b

7.1778

Cell c

18.5321

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(In2Rh)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0177

eV/atom

Formation energy

-0.4683

eV/atom

Corrected total energy

-135.3278

Raw total energy

-135.3278

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.5799

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_297_spg62

Decomposition

NdIn2Rh Nd2(In3Rh)3 InRh

Computed at

2023-10-20 01:10:50

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: agm005961915).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005961915
data_agm005961915
_cell_length_a     4.56187
_cell_length_b     7.17779
_cell_length_c     18.53214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       606.81947
_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 0.75000 0.97195 0.63982 1.00000
  Nd2 Nd 0.25000 0.02805 0.36018 1.00000
  Nd3 Nd 0.25000 0.47195 0.86018 1.00000
  Nd4 Nd 0.75000 0.52805 0.13982 1.00000
  In1 In 0.25000 0.26275 0.69253 1.00000
  In2 In 0.75000 0.73725 0.30747 1.00000
  In3 In 0.75000 0.76275 0.80747 1.00000
  In4 In 0.25000 0.23725 0.19253 1.00000
  In5 In 0.25000 0.67484 0.68618 1.00000
  In6 In 0.75000 0.32516 0.31382 1.00000
  In7 In 0.75000 0.17484 0.81382 1.00000
  In8 In 0.25000 0.82516 0.18618 1.00000
  In9 In 0.25000 0.14923 0.53416 1.00000
  In10 In 0.75000 0.85077 0.46584 1.00000
  In11 In 0.75000 0.64923 0.96584 1.00000
  In12 In 0.25000 0.35077 0.03416 1.00000
  In13 In 0.25000 0.49936 0.42967 1.00000
  In14 In 0.75000 0.50064 0.57033 1.00000
  In15 In 0.75000 0.99936 0.07033 1.00000
  In16 In 0.25000 0.00064 0.92967 1.00000
  Rh1 Rh 0.25000 0.75537 0.53990 1.00000
  Rh2 Rh 0.75000 0.24463 0.46010 1.00000
  Rh3 Rh 0.75000 0.25537 0.96010 1.00000
  Rh4 Rh 0.25000 0.74463 0.03990 1.00000
  Rh5 Rh 0.25000 0.96582 0.78334 1.00000
  Rh6 Rh 0.75000 0.03418 0.21666 1.00000
  Rh7 Rh 0.75000 0.46582 0.71666 1.00000
  Rh8 Rh 0.25000 0.53418 0.28334 1.00000

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