Navigation

HEAS Data Platform · Materials Science Database

NdSm3Rh

Alexandria ALEX

Alex-ID: agm005750437 · Space group: Cm (#8)

Basic Information

Formula
NdSm3Rh
Alex-ID
agm005750437
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
300.14
ų
Cell a
3.8648
Å
Cell b
6.4122
Å
Cell c
12.8525
Å
α angle
85.97
°
β angle
81.35
°
γ angle
72.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3Rh
Nd
2.00 · 20.0%
Sm
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-55.8125
eV
Raw total energy
-55.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
11.1214
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

Sm3Rh Nd

Computed at

2023-07-05 15:04:32.050103

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: agm005750437).

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 agm005750437
data_agm005750437
_cell_length_a     3.86477
_cell_length_b     6.41217
_cell_length_c     12.85253
_cell_angle_alpha  85.96639
_cell_angle_beta   81.35275
_cell_angle_gamma  72.46056
_cell_volume       300.13993
_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 0.11255 0.49221 0.28268 1.00000
  Nd2 Nd 0.22018 0.55872 0.00092 1.00000
  Sm1 Sm 0.43998 0.96519 0.15485 1.00000
  Sm2 Sm 0.77124 0.70455 0.75297 1.00000
  Sm3 Sm 0.09845 0.17464 0.62847 1.00000
  Sm4 Sm 0.99106 0.11188 0.90599 1.00000
  Sm5 Sm 0.78163 0.04441 0.39233 1.00000
  Sm6 Sm 0.42999 0.62218 0.51783 1.00000
  Rh1 Rh 0.78332 0.31138 0.12199 1.00000
  Rh2 Rh 0.43236 0.35172 0.78357 1.00000
Get direct link