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La6Pm8Tc

Alexandria ALEX

Alex-ID: agm072140224 · Space group: R-3 (#148)

Basic Information

Formula
La6Pm8Tc
Alex-ID
agm072140224
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
522.12
ų
Cell a
8.3877
Å
Cell b
8.3877
Å
Cell c
8.3877
Å
α angle
72.49
°
β angle
72.49
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm8Tc
La
6.00 · 40.0%
Pm
8.00 · 53.3%
Tc
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-77.2905
eV
Raw total energy
-77.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4114
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

LaPm Pm La4Tc

Computed at

2024-10-08 07:47:47.873939

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: agm072140224).

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 agm072140224
data_agm072140224
_cell_length_a     8.38773
_cell_length_b     8.38773
_cell_length_c     8.38773
_cell_angle_alpha  72.48745
_cell_angle_beta   72.48745
_cell_angle_gamma  72.48745
_cell_volume       522.12238
_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 0.81783 0.54237 0.39771 1.00000
  La2 La 0.54237 0.39771 0.81783 1.00000
  La3 La 0.39771 0.81783 0.54237 1.00000
  La4 La 0.18217 0.45763 0.60229 1.00000
  La5 La 0.45763 0.60229 0.18217 1.00000
  La6 La 0.60229 0.18217 0.45763 1.00000
  Pm1 Pm 0.75300 0.75300 0.75300 1.00000
  Pm2 Pm 0.24700 0.24700 0.24700 1.00000
  Pm3 Pm 0.11270 0.66311 0.96483 1.00000
  Pm4 Pm 0.66311 0.96483 0.11270 1.00000
  Pm5 Pm 0.96483 0.11270 0.66311 1.00000
  Pm6 Pm 0.88730 0.33689 0.03517 1.00000
  Pm7 Pm 0.33689 0.03517 0.88730 1.00000
  Pm8 Pm 0.03517 0.88730 0.33689 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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