Navigation

HEAS Data Platform · Materials Science Database

Pr3TmIn2

Alexandria ALEX

Alex-ID: agm036780823 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3TmIn2
Alex-ID
agm036780823
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
371.78
ų
Cell a
6.9029
Å
Cell b
5.3335
Å
Cell c
10.1080
Å
α angle
90.00
°
β angle
92.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TmIn2
Pr
6.00 · 50.0%
Tm
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3331
eV/atom
Corrected total energy
-52.7224
eV
Raw total energy
-52.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.3607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2493_spg11

Decomposition

Tm2In Pr3In PrIn

Computed at

2025-04-15 05:55:13

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: agm036780823).

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 agm036780823
data_agm036780823
_cell_length_a     6.90290
_cell_length_b     5.33349
_cell_length_c     10.10802
_cell_angle_alpha  90.00000
_cell_angle_beta   92.52417
_cell_angle_gamma  90.00000
_cell_volume       371.78119
_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 0.81734 0.75000 0.92318 1.00000
  Pr2 Pr 0.18266 0.25000 0.07682 1.00000
  Pr3 Pr 0.47204 0.75000 0.21196 1.00000
  Pr4 Pr 0.52796 0.25000 0.78804 1.00000
  Pr5 Pr 0.70893 0.25000 0.42677 1.00000
  Pr6 Pr 0.29107 0.75000 0.57323 1.00000
  Tm1 Tm 0.02822 0.25000 0.71510 1.00000
  Tm2 Tm 0.97178 0.75000 0.28490 1.00000
  In1 In 0.70846 0.25000 0.10815 1.00000
  In2 In 0.29154 0.75000 0.89185 1.00000
  In3 In 0.78888 0.75000 0.59843 1.00000
  In4 In 0.21112 0.25000 0.40157 1.00000
Get direct link