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PrTmSc

Alexandria ALEX

Alex-ID: agm005583705 · Space group: Cmcm (#63)

Basic Information

Formula
PrTmSc
Alex-ID
agm005583705
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.10
ų
Cell a
3.7821
Å
Cell b
5.5776
Å
Cell c
9.0708
Å
α angle
107.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmSc
Pr
2.00 · 33.3%
Tm
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
0.0950
eV/atom
Corrected total energy
-30.6039
eV
Raw total energy
-30.6039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3510
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_2269_spg38

Decomposition

Pr PrTm2 Sc

Computed at

2023-06-18 09:48:32.802309

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: agm005583705).

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 agm005583705
data_agm005583705
_cell_length_a     3.78212
_cell_length_b     5.57761
_cell_length_c     9.07080
_cell_angle_alpha  107.88951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.09830
_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 0.75000 0.72905 0.95816 1.00000
  Pr2 Pr 0.25000 0.27095 0.04184 1.00000
  Tm1 Tm 0.75000 0.08382 0.66800 1.00000
  Tm2 Tm 0.25000 0.91618 0.33200 1.00000
  Sc1 Sc 0.25000 0.56639 0.63318 1.00000
  Sc2 Sc 0.75000 0.43361 0.36682 1.00000
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