Navigation

HEAS Data Platform · Materials Science Database

NdEr3Co

Alexandria ALEX

Alex-ID: agm003711368 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NdEr3Co
Alex-ID
agm003711368
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
540.29
ų
Cell a
7.3478
Å
Cell b
7.8033
Å
Cell c
9.8683
Å
α angle
107.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3Co
Nd
4.00 · 20.0%
Er
12.00 · 60.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.0302
eV/atom
Corrected total energy
-102.9423
eV
Raw total energy
-102.9423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
23.1488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1171_spg14

Decomposition

Er3Co Nd

Computed at

2022-04-15 18:41:54.716639

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: agm003711368).

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 agm003711368
data_agm003711368
_cell_length_a     7.34779
_cell_length_b     7.80330
_cell_length_c     9.86826
_cell_angle_alpha  107.27458
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.29417
_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 0.94078 0.67944 0.25226 1.00000
  Nd2 Nd 0.05922 0.32056 0.74774 1.00000
  Nd3 Nd 0.44078 0.32056 0.24774 1.00000
  Nd4 Nd 0.55922 0.67944 0.75226 1.00000
  Er1 Er 0.12829 0.07514 0.38816 1.00000
  Er2 Er 0.87171 0.92486 0.61184 1.00000
  Er3 Er 0.62829 0.92486 0.11184 1.00000
  Er4 Er 0.37171 0.07514 0.88816 1.00000
  Er5 Er 0.49454 0.79395 0.38836 1.00000
  Er6 Er 0.50546 0.20605 0.61164 1.00000
  Er7 Er 0.99454 0.20605 0.11164 1.00000
  Er8 Er 0.00546 0.79395 0.88836 1.00000
  Er9 Er 0.19770 0.59274 0.53785 1.00000
  Er10 Er 0.80230 0.40726 0.46215 1.00000
  Er11 Er 0.69770 0.40726 0.96215 1.00000
  Er12 Er 0.30230 0.59274 0.03785 1.00000
  Co1 Co 0.25329 0.95039 0.60389 1.00000
  Co2 Co 0.74671 0.04961 0.39611 1.00000
  Co3 Co 0.75329 0.04961 0.89611 1.00000
  Co4 Co 0.24671 0.95039 0.10389 1.00000
Get direct link