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Pr4TmSc2

Alexandria ALEX

Alex-ID: agm003448704 · Space group: Cmcm (#63)

Basic Information

Formula
Pr4TmSc2
Alex-ID
agm003448704
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
450.85
ų
Cell a
5.5941
Å
Cell b
6.9088
Å
Cell c
11.9961
Å
α angle
90.00
°
β angle
103.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TmSc2
Pr
8.00 · 57.1%
Tm
2.00 · 14.3%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
0.1633
eV/atom
Corrected total energy
-70.2540
eV
Raw total energy
-70.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
23.9322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Pr PrTm2 Sc

Computed at

2022-02-19 13:14:18.903962

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: agm003448704).

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 agm003448704
data_agm003448704
_cell_length_a     5.59410
_cell_length_b     6.90878
_cell_length_c     11.99614
_cell_angle_alpha  90.00000
_cell_angle_beta   103.48500
_cell_angle_gamma  90.00000
_cell_volume       450.85043
_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 0.64351 0.49530 0.28645 1.00000
  Pr2 Pr 0.93647 0.75000 0.87258 1.00000
  Pr3 Pr 0.06353 0.25000 0.12742 1.00000
  Pr4 Pr 0.64351 0.00470 0.28645 1.00000
  Pr5 Pr 0.78013 0.25000 0.56106 1.00000
  Pr6 Pr 0.35649 0.99530 0.71355 1.00000
  Pr7 Pr 0.35649 0.50470 0.71355 1.00000
  Pr8 Pr 0.21987 0.75000 0.43894 1.00000
  Tm1 Tm 0.08064 0.75000 0.15971 1.00000
  Tm2 Tm 0.91936 0.25000 0.84029 1.00000
  Sc1 Sc 0.50491 0.75000 0.00870 1.00000
  Sc2 Sc 0.49509 0.25000 0.99130 1.00000
  Sc3 Sc 0.20535 0.25000 0.41120 1.00000
  Sc4 Sc 0.79465 0.75000 0.58880 1.00000
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