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Pm3Nd2Er

Alexandria ALEX

Alex-ID: agm078061981 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Nd2Er
Alex-ID
agm078061981
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
407.62
ų
Cell a
6.3250
Å
Cell b
6.3250
Å
Cell c
11.7727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Er
Pm
6.00 · 50.0%
Nd
4.00 · 33.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-56.7031
eV
Raw total energy
-56.7031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
13.0766
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2025-03-01 08:34:13

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: agm078061981).

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 agm078061981
data_agm078061981
_cell_length_a     6.32503
_cell_length_b     6.32503
_cell_length_c     11.77266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06162
_cell_volume       407.62430
_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 0.33518 0.66482 0.00000 1.00000
  Pm2 Pm 0.66482 0.33518 0.00000 1.00000
  Pm3 Pm 0.66482 0.33518 0.50000 1.00000
  Pm4 Pm 0.33518 0.66482 0.50000 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.66700 0.00144 0.25000 1.00000
  Nd2 Nd 0.33300 0.99856 0.75000 1.00000
  Nd3 Nd 0.99856 0.33300 0.75000 1.00000
  Nd4 Nd 0.00144 0.66700 0.25000 1.00000
  Er1 Er 0.33352 0.33352 0.25000 1.00000
  Er2 Er 0.66648 0.66648 0.75000 1.00000
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