Navigation

HEAS Data Platform · Materials Science Database

Nd12Ho5Er2

Alexandria ALEX

Alex-ID: agm005651378 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Ho5Er2
Alex-ID
agm005651378
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
650.96
ų
Cell a
10.6281
Å
Cell b
9.2712
Å
Cell c
8.0810
Å
α angle
86.80
°
β angle
90.00
°
γ angle
124.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Ho5Er2
Nd
12.00 · 63.2%
Ho
5.00 · 26.3%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-86.7430
eV
Raw total energy
-86.7430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_35_spg12

Decomposition

Nd3(Ho2Er)2 NdHo2 Nd

Computed at

2023-06-26 04:48:38.317773

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: agm005651378).

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 agm005651378
data_agm005651378
_cell_length_a     10.62811
_cell_length_b     9.27117
_cell_length_c     8.08102
_cell_angle_alpha  86.79661
_cell_angle_beta   90.00000
_cell_angle_gamma  124.97229
_cell_volume       650.96229
_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 0.86928 0.73856 0.10526 1.00000
  Nd2 Nd 0.04025 0.63048 0.79229 1.00000
  Nd3 Nd 0.59024 0.63048 0.79229 1.00000
  Nd4 Nd 0.16606 0.78689 0.38514 1.00000
  Nd5 Nd 0.62083 0.78689 0.38514 1.00000
  Nd6 Nd 0.44506 0.89012 0.71217 1.00000
  Nd7 Nd 0.55494 0.10988 0.28783 1.00000
  Nd8 Nd 0.83394 0.21311 0.61486 1.00000
  Nd9 Nd 0.37917 0.21311 0.61486 1.00000
  Nd10 Nd 0.95975 0.36952 0.20771 1.00000
  Nd11 Nd 0.40976 0.36952 0.20771 1.00000
  Nd12 Nd 0.13072 0.26144 0.89474 1.00000
  Ho1 Ho 0.24145 0.48289 0.51286 1.00000
  Ho2 Ho 0.34376 0.68752 0.09575 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.65624 0.31248 0.90425 1.00000
  Ho5 Ho 0.75855 0.51711 0.48714 1.00000
  Er1 Er 0.72966 1.00000 0.00000 1.00000
  Er2 Er 0.27034 0.00000 1.00000 1.00000
Get direct link