Navigation

HEAS Data Platform · Materials Science Database

Pm3(NdEr)2

Alexandria ALEX

Alex-ID: agm010103437 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(NdEr)2
Alex-ID
agm010103437
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.22
ų
Cell a
6.2646
Å
Cell b
6.2646
Å
Cell c
8.0738
Å
α angle
82.67
°
β angle
82.67
°
γ angle
48.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdEr)2
Pm
3.00 · 42.9%
Nd
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-32.7841
eV
Raw total energy
-32.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2913
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2024-05-10 04:46:15.907178

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: agm010103437).

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 agm010103437
data_agm010103437
_cell_length_a     6.26456
_cell_length_b     6.26456
_cell_length_c     8.07380
_cell_angle_alpha  82.66981
_cell_angle_beta   82.66981
_cell_angle_gamma  48.29133
_cell_volume       234.22012
_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 0.50000 1.00000
  Pm2 Pm 0.71352 0.71352 0.35388 1.00000
  Pm3 Pm 0.28648 0.28648 0.64612 1.00000
  Nd1 Nd 0.57195 0.57195 0.78781 1.00000
  Nd2 Nd 0.42805 0.42805 0.21219 1.00000
  Er1 Er 0.85696 0.85696 0.93022 1.00000
  Er2 Er 0.14304 0.14304 0.06978 1.00000
Get direct link