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PmTm2Ir3

Alexandria ALEX

Alex-ID: agm034644682 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmTm2Ir3
Alex-ID
agm034644682
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.03
ų
Cell a
3.4268
Å
Cell b
3.4268
Å
Cell c
10.3071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm2Ir3
Pm
1.00 · 16.7%
Tm
2.00 · 33.3%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.7894
eV/atom
Corrected total energy
-45.0130
eV
Raw total energy
-45.0130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.3087
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pm5Ir3 TmIr PmIr2

Computed at

2025-04-13 17:07:22

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: agm034644682).

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 agm034644682
data_agm034644682
_cell_length_a     3.42676
_cell_length_b     3.42676
_cell_length_c     10.30710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.03329
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.83767 1.00000
  Tm2 Tm 0.00000 0.00000 0.16233 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.67934 1.00000
  Ir3 Ir 0.50000 0.50000 0.32066 1.00000
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