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Pr4Tm3Sc

Alexandria ALEX

Alex-ID: agm005995660 · Space group: Immm (#71)

Basic Information

Formula
Pr4Tm3Sc
Alex-ID
agm005995660
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.49
ų
Cell a
3.4893
Å
Cell b
11.4874
Å
Cell c
8.8469
Å
α angle
130.48
°
β angle
101.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tm3Sc
Pr
4.00 · 50.0%
Sc
1.00 · 12.5%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
0.1355
eV/atom
Corrected total energy
-37.7980
eV
Raw total energy
-37.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.8636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Pr PrTm2 Sc

Computed at

2023-10-05 09:11:36.350070

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: agm005995660).

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 agm005995660
data_agm005995660
_cell_length_a     3.48930
_cell_length_b     11.48741
_cell_length_c     8.84694
_cell_angle_alpha  130.48302
_cell_angle_beta   101.37349
_cell_angle_gamma  90.00000
_cell_volume       260.49384
_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 0.63179 0.37701 0.26358 1.00000
  Pr2 Pr 0.36821 0.62299 0.73642 1.00000
  Pr3 Pr 0.36822 0.11345 0.73644 1.00000
  Pr4 Pr 0.63178 0.88655 0.26356 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.76398 0.76399 0.52796 1.00000
  Tm3 Tm 0.23602 0.23601 0.47204 1.00000
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