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PmEr5Sc2

Alexandria ALEX

Alex-ID: agm005846795 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
PmEr5Sc2
Alex-ID
agm005846795
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
940.74
ų
Cell a
6.9802
Å
Cell b
12.0401
Å
Cell c
11.1935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr5Sc2
Pm
4.00 · 12.5%
Er
20.00 · 62.5%
Sc
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-159.9656
eV
Raw total energy
-159.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
47.3007
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_967_spg55

Decomposition

Pm2Er7 PmEr8 Sc

Computed at

2023-09-04 12:16:02

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: agm005846795).

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 agm005846795
data_agm005846795
_cell_length_a     6.98021
_cell_length_b     12.04013
_cell_length_c     11.19354
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       940.73519
_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 0.41997 0.75278 1.00000
  Pm2 Pm 0.50000 0.58003 0.24722 1.00000
  Pm3 Pm 0.50000 0.08003 0.25279 1.00000
  Pm4 Pm 0.50000 0.91997 0.74721 1.00000
  Er1 Er 0.75447 0.16682 0.74884 1.00000
  Er2 Er 0.75447 0.83318 0.25116 1.00000
  Er3 Er 0.24553 0.33318 0.24884 1.00000
  Er4 Er 0.24553 0.66682 0.75116 1.00000
  Er5 Er 0.24553 0.83318 0.25116 1.00000
  Er6 Er 0.24553 0.16682 0.74884 1.00000
  Er7 Er 0.75447 0.66682 0.75116 1.00000
  Er8 Er 0.75447 0.33318 0.24884 1.00000
  Er9 Er 0.50000 0.25276 0.99958 1.00000
  Er10 Er 0.50000 0.74724 0.00042 1.00000
  Er11 Er 0.50000 0.24724 0.49958 1.00000
  Er12 Er 0.50000 0.75276 0.50042 1.00000
  Er13 Er 0.00000 0.25364 0.99921 1.00000
  Er14 Er 0.00000 0.74636 0.00079 1.00000
  Er15 Er 0.00000 0.24636 0.49921 1.00000
  Er16 Er 0.00000 0.75364 0.50079 1.00000
  Er17 Er 0.75439 0.00000 0.00000 1.00000
  Er18 Er 0.24561 0.50000 0.50000 1.00000
  Er19 Er 0.24561 0.00000 0.00000 1.00000
  Er20 Er 0.75439 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.91667 0.74655 1.00000
  Sc2 Sc 0.00000 0.08333 0.25345 1.00000
  Sc3 Sc 0.00000 0.58333 0.24655 1.00000
  Sc4 Sc 0.00000 0.41667 0.75345 1.00000
  Sc5 Sc 0.75659 0.00000 0.50000 1.00000
  Sc6 Sc 0.24341 0.50000 0.00000 1.00000
  Sc7 Sc 0.24341 0.00000 0.50000 1.00000
  Sc8 Sc 0.75659 0.50000 0.00000 1.00000
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