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Pm(ErSc2)4

Alexandria ALEX

Alex-ID: agm006066705 · Space group: Pm-3m (#221)

Basic Information

Formula
Pm(ErSc2)4
Alex-ID
agm006066705
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
400.80
ų
Cell a
7.3730
Å
Cell b
7.3730
Å
Cell c
7.3730
Å
α angle
90.09
°
β angle
90.09
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ErSc2)4
Pm
1.00 · 7.7%
Er
4.00 · 30.8%
Sc
8.00 · 61.5%

Energy & Stability

Energy above hull
0.6046
eV/atom
Formation energy
0.6022
eV/atom
Corrected total energy
-65.8255
eV
Raw total energy
-65.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.2143
Total magnetisation
2.4147
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

Pm2Er7 PmEr8 Sc

Computed at

2023-08-30 18:48:06.655757

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: agm006066705).

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 agm006066705
data_agm006066705
_cell_length_a     7.37297
_cell_length_b     7.37297
_cell_length_c     7.37297
_cell_angle_alpha  90.09471
_cell_angle_beta   90.09472
_cell_angle_gamma  90.09472
_cell_volume       400.79752
_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 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.23837 0.76044 0.23837 1.00000
  Sc2 Sc 0.76163 0.76163 0.23956 1.00000
  Sc3 Sc 0.76163 0.23956 0.76163 1.00000
  Sc4 Sc 0.23956 0.76163 0.76163 1.00000
  Sc5 Sc 0.76122 0.76122 0.76122 1.00000
  Sc6 Sc 0.23878 0.23878 0.23878 1.00000
  Sc7 Sc 0.76044 0.23837 0.23837 1.00000
  Sc8 Sc 0.23837 0.23837 0.76044 1.00000
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