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Pm2(ErSc)3

Alexandria ALEX

Alex-ID: agm005577313 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2(ErSc)3
Alex-ID
agm005577313
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
480.93
ų
Cell a
3.5269
Å
Cell b
8.4400
Å
Cell c
16.5213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(ErSc)3
Pm
4.00 · 25.0%
Er
6.00 · 37.5%
Sc
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
0.1843
eV/atom
Corrected total energy
-81.4198
eV
Raw total energy
-81.4198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.8175
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C3_65_spg63

Decomposition

Pm PmEr2 Sc

Computed at

2023-06-06 09:31:38.024785

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: agm005577313).

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 agm005577313
data_agm005577313
_cell_length_a     3.52687
_cell_length_b     8.43998
_cell_length_c     16.52130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.06015
_cell_volume       480.93078
_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 0.74660 0.49321 0.60530 1.00000
  Pm2 Pm 0.25340 0.50679 0.10530 1.00000
  Pm3 Pm 0.74660 0.49321 0.89470 1.00000
  Pm4 Pm 0.25340 0.50679 0.39470 1.00000
  Er1 Er 0.59428 0.18856 0.03881 1.00000
  Er2 Er 0.40572 0.81144 0.53881 1.00000
  Er3 Er 0.59428 0.18856 0.46119 1.00000
  Er4 Er 0.40572 0.81144 0.96119 1.00000
  Er5 Er 0.38431 0.76862 0.25000 1.00000
  Er6 Er 0.61569 0.23138 0.75000 1.00000
  Sc1 Sc 0.95980 0.91961 0.11998 1.00000
  Sc2 Sc 0.04020 0.08039 0.61998 1.00000
  Sc3 Sc 0.95980 0.91961 0.38002 1.00000
  Sc4 Sc 0.04020 0.08039 0.88002 1.00000
  Sc5 Sc 0.58743 0.17485 0.25000 1.00000
  Sc6 Sc 0.41257 0.82515 0.75000 1.00000
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