Navigation

HEAS Data Platform · Materials Science Database

Pm3(Nd4Er)2

Alexandria ALEX

Alex-ID: agm005609849 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Nd4Er)2
Alex-ID
agm005609849
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.33
ų
Cell a
6.2380
Å
Cell b
8.9012
Å
Cell c
8.9012
Å
α angle
83.85
°
β angle
72.89
°
γ angle
72.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Nd4Er)2
Pm
3.00 · 23.1%
Nd
8.00 · 61.5%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-59.5051
eV
Raw total energy
-59.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-16 03:31:20.114842

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: agm005609849).

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 agm005609849
data_agm005609849
_cell_length_a     6.23796
_cell_length_b     8.90115
_cell_length_c     8.90115
_cell_angle_alpha  83.85073
_cell_angle_beta   72.88809
_cell_angle_gamma  72.88808
_cell_volume       451.33315
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.24508 0.75492 1.00000
  Pm3 Pm 1.00000 0.75492 0.24508 1.00000
  Nd1 Nd 0.21257 0.55620 0.55620 1.00000
  Nd2 Nd 0.78743 0.44380 0.44380 1.00000
  Nd3 Nd 0.95028 0.15294 0.15294 1.00000
  Nd4 Nd 0.04972 0.84706 0.84706 1.00000
  Nd5 Nd 0.67199 0.57123 0.08269 1.00000
  Nd6 Nd 0.67199 0.08269 0.57123 1.00000
  Nd7 Nd 0.32801 0.91731 0.42877 1.00000
  Nd8 Nd 0.32801 0.42877 0.91731 1.00000
  Er1 Er 0.35744 0.28843 0.28843 1.00000
  Er2 Er 0.64256 0.71157 0.71157 1.00000
Get direct link