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Pm2Er4Sc3

Alexandria ALEX

Alex-ID: agm005686996 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Er4Sc3
Alex-ID
agm005686996
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
525.91
ų
Cell a
6.0152
Å
Cell b
9.6085
Å
Cell c
9.6086
Å
α angle
72.03
°
β angle
85.63
°
γ angle
85.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er4Sc3
Pm
4.00 · 22.2%
Er
8.00 · 44.4%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
0.1104
eV/atom
Corrected total energy
-91.5079
eV
Raw total energy
-91.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
25.2580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

PmEr2 Sc

Computed at

2023-06-28 06:31:10.850422

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: agm005686996).

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 agm005686996
data_agm005686996
_cell_length_a     6.01522
_cell_length_b     9.60851
_cell_length_c     9.60857
_cell_angle_alpha  72.03054
_cell_angle_beta   85.62564
_cell_angle_gamma  85.62634
_cell_volume       525.90644
_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 0.17679 0.76328 0.47266 1.00000
  Pm2 Pm 0.32321 0.52734 0.23672 1.00000
  Pm3 Pm 0.82321 0.23672 0.52734 1.00000
  Pm4 Pm 0.67679 0.47266 0.76328 1.00000
  Er1 Er 0.51016 0.08874 0.81205 1.00000
  Er2 Er 0.98983 0.18795 0.91126 1.00000
  Er3 Er 0.48984 0.91126 0.18795 1.00000
  Er4 Er 0.01017 0.81205 0.08874 1.00000
  Er5 Er 0.65581 0.85484 0.57822 1.00000
  Er6 Er 0.84419 0.42178 0.14516 1.00000
  Er7 Er 0.34419 0.14516 0.42178 1.00000
  Er8 Er 0.15581 0.57822 0.85484 1.00000
  Sc1 Sc 0.08780 0.93396 0.73445 1.00000
  Sc2 Sc 0.41220 0.26555 0.06604 1.00000
  Sc3 Sc 0.91220 0.06604 0.26555 1.00000
  Sc4 Sc 0.58780 0.73445 0.93396 1.00000
  Sc5 Sc 0.25000 0.39761 0.60239 1.00000
  Sc6 Sc 0.75000 0.60239 0.39761 1.00000
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