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PrTm3Tc

Alexandria ALEX

Alex-ID: agm005809555 · Space group: Pmmn (#59)

Basic Information

Formula
PrTm3Tc
Alex-ID
agm005809555
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
285.84
ų
Cell a
4.4671
Å
Cell b
8.5340
Å
Cell c
7.4979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm3Tc
Pr
2.00 · 20.0%
Tm
6.00 · 60.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.0234
eV/atom
Corrected total energy
-57.3629
eV
Raw total energy
-57.3629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1313_spg59

Decomposition

Tm3Tc Pr

Computed at

2023-07-06 01:32:39.627485

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: agm005809555).

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 agm005809555
data_agm005809555
_cell_length_a     4.46712
_cell_length_b     8.53402
_cell_length_c     7.49786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.83692
_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 0.25000 0.43815 1.00000
  Pr2 Pr 0.25000 0.75000 0.56185 1.00000
  Tm1 Tm 0.25000 0.44965 0.16682 1.00000
  Tm2 Tm 0.75000 0.55035 0.83318 1.00000
  Tm3 Tm 0.25000 0.05035 0.16682 1.00000
  Tm4 Tm 0.75000 0.94965 0.83318 1.00000
  Tm5 Tm 0.25000 0.25000 0.78616 1.00000
  Tm6 Tm 0.75000 0.75000 0.21384 1.00000
  Tc1 Tc 0.75000 0.25000 0.03093 1.00000
  Tc2 Tc 0.25000 0.75000 0.96907 1.00000
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