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PmY2(ErSc)2

Alexandria ALEX

Alex-ID: agm017648707 · Space group: C2/m (#12)

Basic Information

Formula
PmY2(ErSc)2
Alex-ID
agm017648707
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.19
ų
Cell a
8.2888
Å
Cell b
8.2888
Å
Cell c
8.4924
Å
α angle
61.91
°
β angle
118.09
°
γ angle
155.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2(ErSc)2
Pm
1.00 · 14.3%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-39.2307
eV
Raw total energy
-39.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9425
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Pm2Er7 PmY2 YEr5 Sc

Computed at

2025-06-27 09:23:10

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: agm017648707).

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 agm017648707
data_agm017648707
_cell_length_a     8.28876
_cell_length_b     8.28876
_cell_length_c     8.49244
_cell_angle_alpha  61.90805
_cell_angle_beta   118.09195
_cell_angle_gamma  155.85224
_cell_volume       209.19216
_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 0.50000 1.00000
  Y1 Y 0.70489 0.29511 0.79495 1.00000
  Y2 Y 0.29511 0.70489 0.20505 1.00000
  Er1 Er 0.63614 0.36386 0.32202 1.00000
  Er2 Er 0.36386 0.63614 0.67798 1.00000
  Sc1 Sc 0.06994 0.93006 0.93445 1.00000
  Sc2 Sc 0.93006 0.06994 0.06555 1.00000
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