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La3Pm3Tl2Pd

Alexandria ALEX

Alex-ID: agm038363644 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Pm3Tl2Pd
Alex-ID
agm038363644
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
280.57
ų
Cell a
9.1415
Å
Cell b
9.1415
Å
Cell c
3.8768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm3Tl2Pd
La
3.00 · 33.3%
Pm
3.00 · 33.3%
Tl
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-42.2702
eV
Raw total energy
-42.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.8691
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C3D3_56_spg1

Decomposition

Pm7Pd3 Pm3Pd Pm4TlPd La5Tl3

Computed at

2024-12-11 20:19:32

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: agm038363644).

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 agm038363644
data_agm038363644
_cell_length_a     9.14150
_cell_length_b     9.14150
_cell_length_c     3.87684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       280.57163
_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 0.40028 0.00000 0.00000 1.00000
  La2 La 0.59972 0.59972 0.00000 1.00000
  La3 La 0.00000 0.40028 0.00000 1.00000
  Pm1 Pm 0.00000 0.75579 0.50000 1.00000
  Pm2 Pm 0.24421 0.24421 0.50000 1.00000
  Pm3 Pm 0.75579 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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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