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Nd3RhSe2

Alexandria ALEX

Alex-ID: agm038079660 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3RhSe2
Alex-ID
agm038079660
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.93
ų
Cell a
9.4208
Å
Cell b
9.4208
Å
Cell c
9.4208
Å
α angle
154.04
°
β angle
154.04
°
γ angle
37.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3RhSe2
Nd
3.00 · 50.0%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-1.4025
eV/atom
Corrected total energy
-37.0645
eV
Raw total energy
-37.0645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
3.9084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

Nd8RhSe7 NdRh

Computed at

2025-04-14 08:01:58

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: agm038079660).

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 agm038079660
data_agm038079660
_cell_length_a     9.42081
_cell_length_b     9.42081
_cell_length_c     9.42081
_cell_angle_alpha  154.04486
_cell_angle_beta   154.04486
_cell_angle_gamma  37.03441
_cell_volume       159.93344
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.15614 0.15614 0.00000 1.00000
  Nd3 Nd 0.84386 0.84386 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32816 0.32816 0.00000 1.00000
  Se2 Se 0.67184 0.67184 0.00000 1.00000
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