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PrTmIn

Alexandria ALEX

Alex-ID: agm003598293 · Space group: Imm2 (#44)

Basic Information

Formula
PrTmIn
Alex-ID
agm003598293
Elements
3
Sites
3
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
87.24
ų
Cell a
6.1228
Å
Cell b
5.7700
Å
Cell c
3.5498
Å
α angle
52.04
°
β angle
73.16
°
γ angle
61.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmIn
Pr
1.00 · 33.3%
Tm
1.00 · 33.3%
In
1.00 · 33.3%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.2478
eV/atom
Corrected total energy
-12.7686
eV
Raw total energy
-12.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.5541
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

ABC_9_spg44

Decomposition

Tm2In Pr3In PrIn

Computed at

2022-03-07 06:44:25.620488

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: agm003598293).

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 agm003598293
data_agm003598293
_cell_length_a     6.12279
_cell_length_b     5.76997
_cell_length_c     3.54981
_cell_angle_alpha  52.04331
_cell_angle_beta   73.16277
_cell_angle_gamma  61.91281
_cell_volume       87.23659
_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 0.19782 0.81499 0.25132 1.00000
  Tm1 Tm 0.58814 0.11958 0.25166 1.00000
  In1 In 0.86272 0.48236 0.25141 1.00000
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