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Pm2Er9Sc

Alexandria ALEX

Alex-ID: agm005877663 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm2Er9Sc
Alex-ID
agm005877663
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
367.68
ų
Cell a
4.9710
Å
Cell b
4.9710
Å
Cell c
14.8793
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er9Sc
Pm
2.00 · 16.7%
Er
9.00 · 75.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-56.5115
eV
Raw total energy
-56.5115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Pm2Er7 PmEr8 Sc

Computed at

2023-07-24 14:50:50.358232

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: agm005877663).

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 agm005877663
data_agm005877663
_cell_length_a     4.97098
_cell_length_b     4.97105
_cell_length_c     14.87929
_cell_angle_alpha  89.99377
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00020
_cell_volume       367.68140
_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 0.00001 0.99980 0.33161 1.00000
  Pm2 Pm 0.99999 0.00020 0.66839 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50001 0.49980 0.32999 1.00000
  Er3 Er 0.49999 0.50020 0.67001 1.00000
  Er4 Er 0.50001 0.99981 0.16063 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.49999 0.00019 0.83937 1.00000
  Er7 Er 0.00001 0.49979 0.16063 1.00000
  Er8 Er 0.00000 0.50000 0.50000 1.00000
  Er9 Er 0.99999 0.50021 0.83937 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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