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PrTm2

Alexandria ALEX

Alex-ID: agm019533463 · Space group: P2/m (#10)

Basic Information

Formula
PrTm2
Alex-ID
agm019533463
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
383.85
ų
Cell a
7.1257
Å
Cell b
5.0339
Å
Cell c
10.7013
Å
α angle
90.00
°
β angle
89.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2
Pr
4.00 · 33.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-54.5851
eV
Raw total energy
-54.5851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
15.0475
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_2416_spg62

Decomposition

PrTm2

Computed at

2025-04-14 06:07:00

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: agm019533463).

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 agm019533463
data_agm019533463
_cell_length_a     7.12566
_cell_length_b     5.03388
_cell_length_c     10.70125
_cell_angle_alpha  90.00000
_cell_angle_beta   89.75173
_cell_angle_gamma  90.00000
_cell_volume       383.84713
_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 0.49761 0.00000 0.16745 1.00000
  Pr2 Pr 0.24624 0.50000 0.66549 1.00000
  Pr3 Pr 0.75376 0.50000 0.33451 1.00000
  Pr4 Pr 0.50239 0.00000 0.83255 1.00000
  Tm1 Tm 0.24634 0.50000 0.33273 1.00000
  Tm2 Tm 0.75366 0.50000 0.66727 1.00000
  Tm3 Tm 0.75383 0.50000 0.99860 1.00000
  Tm4 Tm 0.00124 0.00000 0.83493 1.00000
  Tm5 Tm 0.24617 0.50000 0.00140 1.00000
  Tm6 Tm 0.99876 0.00000 0.16507 1.00000
  Tm7 Tm 0.00000 0.00000 0.50000 1.00000
  Tm8 Tm 0.50000 0.00000 0.50000 1.00000
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