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PrTm5Sc

Alexandria ALEX

Alex-ID: agm005756857 · Space group: P2_1/m (#11)

Basic Information

Formula
PrTm5Sc
Alex-ID
agm005756857
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
427.23
ų
Cell a
3.5383
Å
Cell b
9.1107
Å
Cell c
13.5747
Å
α angle
102.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm5Sc
Pr
2.00 · 14.3%
Tm
10.00 · 71.4%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-66.0372
eV
Raw total energy
-66.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
21.2128
Total magnetisation
0.6648
μB

Additional Information

Prototype ID

ABC5_916_spg11

Decomposition

PrTm15 PrTm2 Sc

Computed at

2023-07-15 03:04:32.256817

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: agm005756857).

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 agm005756857
data_agm005756857
_cell_length_a     3.53832
_cell_length_b     9.11073
_cell_length_c     13.57473
_cell_angle_alpha  102.49833
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.23396
_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 0.11184 0.13662 1.00000
  Pr2 Pr 0.25000 0.88816 0.86338 1.00000
  Tm1 Tm 0.25000 0.00366 0.37234 1.00000
  Tm2 Tm 0.75000 0.20633 0.88428 1.00000
  Tm3 Tm 0.75000 0.32726 0.50705 1.00000
  Tm4 Tm 0.25000 0.42018 0.08341 1.00000
  Tm5 Tm 0.25000 0.34969 0.72128 1.00000
  Tm6 Tm 0.75000 0.65031 0.27872 1.00000
  Tm7 Tm 0.75000 0.57982 0.91659 1.00000
  Tm8 Tm 0.25000 0.67274 0.49295 1.00000
  Tm9 Tm 0.25000 0.79367 0.11572 1.00000
  Tm10 Tm 0.75000 0.99634 0.62766 1.00000
  Sc1 Sc 0.25000 0.35374 0.30950 1.00000
  Sc2 Sc 0.75000 0.64626 0.69050 1.00000
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