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Pm3Nd7Er2

Alexandria ALEX

Alex-ID: agm005609677 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Nd7Er2
Alex-ID
agm005609677
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
433.93
ų
Cell a
6.6473
Å
Cell b
6.6473
Å
Cell c
11.9713
Å
α angle
73.88
°
β angle
73.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd7Er2
Pm
3.00 · 25.0%
Nd
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2870
eV/atom
Formation energy
0.2843
eV/atom
Corrected total energy
-53.3725
eV
Raw total energy
-53.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
20.4399
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-13 13:16:25.196501

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: agm005609677).

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 agm005609677
data_agm005609677
_cell_length_a     6.64730
_cell_length_b     6.64730
_cell_length_c     11.97135
_cell_angle_alpha  73.88097
_cell_angle_beta   73.88097
_cell_angle_gamma  60.00000
_cell_volume       433.92529
_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 0.15268 0.15268 0.54195 1.00000
  Pm3 Pm 0.84732 0.84732 0.45805 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.07817 0.58640 0.74902 1.00000
  Nd3 Nd 0.58640 0.58640 0.74902 1.00000
  Nd4 Nd 0.58640 0.07817 0.74902 1.00000
  Nd5 Nd 0.92183 0.41360 0.25098 1.00000
  Nd6 Nd 0.41360 0.92183 0.25098 1.00000
  Nd7 Nd 0.41360 0.41360 0.25098 1.00000
  Er1 Er 0.33404 0.33404 0.99788 1.00000
  Er2 Er 0.66596 0.66596 0.00212 1.00000
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