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PmNd3Er5

Alexandria ALEX

Alex-ID: agm003564902 · Space group: C2/m (#12)

Basic Information

Formula
PmNd3Er5
Alex-ID
agm003564902
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
660.28
ų
Cell a
9.5463
Å
Cell b
9.5463
Å
Cell c
11.6939
Å
α angle
52.16
°
β angle
52.16
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Er5
Pm
2.00 · 11.1%
Nd
6.00 · 33.3%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5214
eV/atom
Formation energy
0.5163
eV/atom
Corrected total energy
-74.4712
eV
Raw total energy
-74.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
24.2625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_209_spg12

Decomposition

Pm(NdEr3)2 Pm2NdEr6 Nd

Computed at

2022-03-25 03:55:53.019323

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: agm003564902).

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 agm003564902
data_agm003564902
_cell_length_a     9.54627
_cell_length_b     9.54627
_cell_length_c     11.69391
_cell_angle_alpha  52.16283
_cell_angle_beta   52.16283
_cell_angle_gamma  72.26658
_cell_volume       660.27670
_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 0.15632 0.15632 0.59702 1.00000
  Pm2 Pm 0.84368 0.84368 0.40298 1.00000
  Nd1 Nd 0.70204 0.70204 0.80658 1.00000
  Nd2 Nd 0.66048 0.66048 0.36531 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.29796 0.29796 0.19342 1.00000
  Nd6 Nd 0.33952 0.33952 0.63469 1.00000
  Er1 Er 0.84528 0.34838 0.24654 1.00000
  Er2 Er 0.25937 0.74063 0.00000 1.00000
  Er3 Er 0.81401 0.81401 0.96286 1.00000
  Er4 Er 0.49296 0.49296 0.22186 1.00000
  Er5 Er 0.50704 0.50704 0.77814 1.00000
  Er6 Er 0.18599 0.18599 0.03714 1.00000
  Er7 Er 0.34838 0.84528 0.24654 1.00000
  Er8 Er 0.74063 0.25937 0.00000 1.00000
  Er9 Er 0.15472 0.65162 0.75346 1.00000
  Er10 Er 0.65162 0.15472 0.75346 1.00000
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