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Pm3Er8Sc3

Alexandria ALEX

Alex-ID: agm005691265 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Er8Sc3
Alex-ID
agm005691265
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.11
ų
Cell a
5.4518
Å
Cell b
11.5315
Å
Cell c
8.7550
Å
α angle
54.97
°
β angle
71.86
°
γ angle
76.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er8Sc3
Pm
3.00 · 21.4%
Er
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.1154
eV/atom
Corrected total energy
-68.1341
eV
Raw total energy
-68.1341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
23.6568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_62_spg12

Decomposition

Pm2Er7 PmEr2 Sc

Computed at

2023-06-29 16:14:49.350679

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: agm005691265).

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 agm005691265
data_agm005691265
_cell_length_a     5.45182
_cell_length_b     11.53150
_cell_length_c     8.75501
_cell_angle_alpha  54.96846
_cell_angle_beta   71.85912
_cell_angle_gamma  76.32654
_cell_volume       427.11332
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.96623 0.74257 0.32498 1.00000
  Pm3 Pm 0.03378 0.25743 0.67502 1.00000
  Er1 Er 0.66875 0.26882 0.39367 1.00000
  Er2 Er 0.33124 0.73118 0.60633 1.00000
  Er3 Er 0.61964 0.68287 0.07785 1.00000
  Er4 Er 0.38036 0.31713 0.92215 1.00000
  Er5 Er 0.74084 0.90340 0.61491 1.00000
  Er6 Er 0.25915 0.09660 0.38509 1.00000
  Er7 Er 0.82319 0.50907 0.84455 1.00000
  Er8 Er 0.17681 0.49093 0.15545 1.00000
  Sc1 Sc 0.50002 0.50000 0.50000 1.00000
  Sc2 Sc 0.86998 0.11856 0.14146 1.00000
  Sc3 Sc 0.13001 0.88144 0.85854 1.00000
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