Navigation

HEAS Data Platform · Materials Science Database

Nd4Re8H3

Alexandria ALEX

Alex-ID: agm073029243 · Space group: P3m1 (#156)

Basic Information

Formula
Nd4Re8H3
Alex-ID
agm073029243
Elements
3
Sites
15
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
248.16
ų
Cell a
5.5942
Å
Cell b
5.5942
Å
Cell c
9.1564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Re8H3
Nd
4.00 · 26.7%
Re
8.00 · 53.3%
H
3.00 · 20.0%

Energy & Stability

Energy above hull
0.2368
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-128.0985
eV
Raw total energy
-128.0985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_185_spg156

Decomposition

Nd Re NdH2

Computed at

2024-10-28 22:47:51

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: agm073029243).

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 agm073029243
data_agm073029243
_cell_length_a     5.59418
_cell_length_b     5.59418
_cell_length_c     9.15643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.15865
_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 0.33333 0.66667 0.56731 1.00000
  Nd2 Nd 0.33333 0.66667 0.92938 1.00000
  Nd3 Nd 0.66667 0.33333 0.08088 1.00000
  Nd4 Nd 0.66667 0.33333 0.43104 1.00000
  Re1 Re 0.16513 0.33026 0.25915 1.00000
  Re2 Re 0.66974 0.83487 0.25915 1.00000
  Re3 Re 0.16513 0.83487 0.25915 1.00000
  Re4 Re 0.31139 0.15570 0.75514 1.00000
  Re5 Re 0.84430 0.15570 0.75514 1.00000
  Re6 Re 0.84430 0.68861 0.75514 1.00000
  Re7 Re 0.00000 0.00000 0.02066 1.00000
  Re8 Re 0.00000 0.00000 0.49111 1.00000
  H1 H 0.33333 0.66667 0.16812 1.00000
  H2 H 0.66667 0.33333 0.66371 1.00000
  H3 H 0.66667 0.33333 0.84777 1.00000
Get direct link