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PrTm2In3

Alexandria ALEX

Alex-ID: agm020049833 · Space group: Imma (#74)

Basic Information

Formula
PrTm2In3
Alex-ID
agm020049833
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
324.35
ų
Cell a
9.2892
Å
Cell b
9.2892
Å
Cell c
9.2892
Å
α angle
146.33
°
β angle
132.57
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2In3
Pr
2.00 · 16.7%
Tm
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4260
eV/atom
Corrected total energy
-49.1833
eV
Raw total energy
-49.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.9823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

PrTmIn2 Pr3In5 Tm5In4

Computed at

2025-04-15 06:03:22

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: agm020049833).

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 agm020049833
data_agm020049833
_cell_length_a     9.28919
_cell_length_b     9.28919
_cell_length_c     9.28919
_cell_angle_alpha  146.33264
_cell_angle_beta   132.56835
_cell_angle_gamma  59.42011
_cell_volume       324.35323
_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 0.07930 0.82930 0.25000 1.00000
  Pr2 Pr 0.92070 0.17070 0.75000 1.00000
  Tm1 Tm 0.41599 0.16599 0.25000 1.00000
  Tm2 Tm 0.75617 0.50617 0.25000 1.00000
  Tm3 Tm 0.58401 0.83401 0.75000 1.00000
  Tm4 Tm 0.24383 0.49383 0.75000 1.00000
  In1 In 0.18303 0.66229 0.52074 1.00000
  In2 In 0.35846 0.33771 0.02074 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.81697 0.33771 0.47926 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.64154 0.66229 0.97926 1.00000
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