Navigation

HEAS Data Platform · Materials Science Database

Pm4Nd8Er3

Alexandria ALEX

Alex-ID: agm005706629 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Nd8Er3
Alex-ID
agm005706629
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
520.26
ų
Cell a
7.0646
Å
Cell b
7.0646
Å
Cell c
12.7092
Å
α angle
73.86
°
β angle
73.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd8Er3
Pm
4.00 · 26.7%
Nd
8.00 · 53.3%
Er
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
0.1272
eV/atom
Corrected total energy
-68.9614
eV
Raw total energy
-68.9614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-29 18:43:07.593595

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: agm005706629).

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 agm005706629
data_agm005706629
_cell_length_a     7.06459
_cell_length_b     7.06460
_cell_length_c     12.70921
_cell_angle_alpha  73.86288
_cell_angle_beta   73.86288
_cell_angle_gamma  59.99998
_cell_volume       520.25985
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33604 0.33604 0.99188 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66396 0.66396 0.00812 1.00000
  Nd1 Nd 0.24535 0.24535 0.26395 1.00000
  Nd2 Nd 0.24698 0.74958 0.25387 1.00000
  Nd3 Nd 0.74958 0.74958 0.25387 1.00000
  Nd4 Nd 0.74958 0.24698 0.25387 1.00000
  Nd5 Nd 0.75465 0.75465 0.73605 1.00000
  Nd6 Nd 0.75302 0.25042 0.74613 1.00000
  Nd7 Nd 0.25042 0.25042 0.74613 1.00000
  Nd8 Nd 0.25042 0.75302 0.74613 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
Get direct link