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Pr5ErTm2Sc

Alexandria ALEX

Alex-ID: agm005162280 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5ErTm2Sc
Alex-ID
agm005162280
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
606.60
ų
Cell a
5.3847
Å
Cell b
11.2412
Å
Cell c
10.3219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ErTm2Sc
Pr
10.00 · 55.6%
Er
2.00 · 11.1%
Tm
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1286
eV/atom
Corrected total energy
-85.2000
eV
Raw total energy
-85.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.5890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

ErTm2 Pr Sc

Computed at

2023-01-19 13:54:10.870275

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: agm005162280).

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 agm005162280
data_agm005162280
_cell_length_a     5.38470
_cell_length_b     11.24116
_cell_length_c     10.32188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.85751
_cell_volume       606.60119
_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
  Pr1 Pr 0.37253 0.74506 0.00813 1.00000
  Pr2 Pr 0.72125 0.44249 0.82106 1.00000
  Pr3 Pr 0.50021 0.00042 0.75777 1.00000
  Pr4 Pr 0.27947 0.55895 0.69664 1.00000
  Pr5 Pr 0.00056 0.00113 0.50786 1.00000
  Pr6 Pr 0.62747 0.25494 0.50813 1.00000
  Pr7 Pr 0.27875 0.55751 0.32106 1.00000
  Pr8 Pr 0.49979 0.99958 0.25777 1.00000
  Pr9 Pr 0.72053 0.44105 0.19664 1.00000
  Pr10 Pr 0.99944 0.99887 0.00786 1.00000
  Er1 Er 0.60127 0.20255 0.00793 1.00000
  Er2 Er 0.39873 0.79745 0.50793 1.00000
  Tm1 Tm 0.88543 0.77087 0.75358 1.00000
  Tm2 Tm 0.11518 0.23035 0.76226 1.00000
  Tm3 Tm 0.11457 0.22913 0.25358 1.00000
  Tm4 Tm 0.88482 0.76965 0.26226 1.00000
  Sc1 Sc 0.78858 0.57717 0.50873 1.00000
  Sc2 Sc 0.21142 0.42283 0.00873 1.00000
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