Navigation

HEAS Data Platform · Materials Science Database

Nd12Er4Ir

Alexandria ALEX

Alex-ID: agm099415368 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd12Er4Ir
Alex-ID
agm099415368
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
580.08
ų
Cell a
10.3664
Å
Cell b
10.3664
Å
Cell c
5.3980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Er4Ir
Nd
12.00 · 70.6%
Er
4.00 · 23.5%
Ir
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.0216
eV/atom
Corrected total energy
-84.7477
eV
Raw total energy
-84.7477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

NdEr2 Er3Ir Nd

Computed at

2025-04-21 00:36:47

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: agm099415368).

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 agm099415368
data_agm099415368
_cell_length_a     10.36636
_cell_length_b     10.36636
_cell_length_c     5.39800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.07629
_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 0.22709 0.50000 1.00000
  Nd2 Nd 0.00000 0.24510 0.50000 1.00000
  Nd3 Nd 0.50000 0.77291 0.50000 1.00000
  Nd4 Nd 0.00000 0.75490 0.50000 1.00000
  Nd5 Nd 0.22709 0.50000 0.50000 1.00000
  Nd6 Nd 0.77291 0.50000 0.50000 1.00000
  Nd7 Nd 0.24510 0.00000 0.50000 1.00000
  Nd8 Nd 0.75490 0.00000 0.50000 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.50000 0.00000 1.00000
  Nd11 Nd 0.50000 0.00000 0.00000 1.00000
  Nd12 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24618 0.24618 0.00000 1.00000
  Er2 Er 0.75382 0.24618 0.00000 1.00000
  Er3 Er 0.24618 0.75382 0.00000 1.00000
  Er4 Er 0.75382 0.75382 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Get direct link