Navigation

HEAS Data Platform · Materials Science Database

La3Pm3Tl2Ir

Alexandria ALEX

Alex-ID: agm034932637 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Pm3Tl2Ir
Alex-ID
agm034932637
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
280.18
ų
Cell a
9.0434
Å
Cell b
9.0434
Å
Cell c
3.9559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm3Tl2Ir
La
3.00 · 33.3%
Pm
3.00 · 33.3%
Tl
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-46.1452
eV
Raw total energy
-46.1452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Pm5Tl2Ir La5Tl2Ir Pm

Computed at

2024-12-28 02:48:03

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: agm034932637).

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 agm034932637
data_agm034932637
_cell_length_a     9.04338
_cell_length_b     9.04338
_cell_length_c     3.95591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       280.18094
_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
  La1 La 0.39791 0.00000 0.00000 1.00000
  La2 La 0.60209 0.60209 0.00000 1.00000
  La3 La 0.00000 0.39791 0.00000 1.00000
  Pm1 Pm 0.00000 0.76476 0.50000 1.00000
  Pm2 Pm 0.23524 0.23524 0.50000 1.00000
  Pm3 Pm 0.76476 0.00000 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link