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Pr3Tm7Sc2

Alexandria ALEX

Alex-ID: agm005625331 · Space group: P2/m (#10)

Basic Information

Formula
Pr3Tm7Sc2
Alex-ID
agm005625331
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
392.45
ų
Cell a
3.5738
Å
Cell b
5.4936
Å
Cell c
20.0700
Å
α angle
90.00
°
β angle
95.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tm7Sc2
Pr
3.00 · 25.0%
Tm
7.00 · 58.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
0.2432
eV/atom
Corrected total energy
-55.3968
eV
Raw total energy
-55.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.4164
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

PrTm15 PrTm2 Sc

Computed at

2023-06-13 15:49:17.587808

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: agm005625331).

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 agm005625331
data_agm005625331
_cell_length_a     3.57383
_cell_length_b     5.49361
_cell_length_c     20.06996
_cell_angle_alpha  89.99999
_cell_angle_beta   95.14068
_cell_angle_gamma  90.00000
_cell_volume       392.45254
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.82887 1.00000 0.66063 1.00000
  Pr3 Pr 0.17113 0.00000 0.33937 1.00000
  Tm1 Tm 0.28537 0.50000 0.57045 1.00000
  Tm2 Tm 0.71463 0.50000 0.42955 1.00000
  Tm3 Tm 0.41173 1.00000 0.82551 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  Tm5 Tm 0.58827 0.00000 0.17449 1.00000
  Tm6 Tm 0.07025 0.50000 0.13836 1.00000
  Tm7 Tm 0.92975 0.50000 0.86164 1.00000
  Sc1 Sc 0.36105 0.50000 0.72613 1.00000
  Sc2 Sc 0.63895 0.50000 0.27387 1.00000
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