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Pm4Nd3Er2

Alexandria ALEX

Alex-ID: agm003333455 · Space group: P3m1 (#156)

Basic Information

Formula
Pm4Nd3Er2
Alex-ID
agm003333455
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
308.28
ų
Cell a
3.6301
Å
Cell b
3.6301
Å
Cell c
27.0124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Er2
Pm
4.00 · 44.4%
Nd
3.00 · 33.3%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
0.0722
eV/atom
Corrected total energy
-41.7957
eV
Raw total energy
-41.7957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5209
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2022-02-18 13:20:18.701983

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: agm003333455).

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 agm003333455
data_agm003333455
_cell_length_a     3.63014
_cell_length_b     3.63014
_cell_length_c     27.01244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       308.27709
_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 0.54345 1.00000
  Pm2 Pm 0.66667 0.33333 0.43415 1.00000
  Pm3 Pm 0.66667 0.33333 0.21233 1.00000
  Pm4 Pm 0.00000 0.00000 0.76822 1.00000
  Nd1 Nd 0.00000 0.00000 0.98269 1.00000
  Nd2 Nd 0.00000 0.00000 0.32011 1.00000
  Nd3 Nd 0.66667 0.33333 0.65556 1.00000
  Er1 Er 0.66667 0.33333 0.08731 1.00000
  Er2 Er 0.66667 0.33333 0.87335 1.00000
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