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La(Pm3Tm2)2

Alexandria ALEX

Alex-ID: agm003663585 · Space group: P-6m2 (#187)

Basic Information

Formula
La(Pm3Tm2)2
Alex-ID
agm003663585
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
380.62
ų
Cell a
3.5684
Å
Cell b
11.0980
Å
Cell c
11.0980
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pm3Tm2)2
La
1.00 · 9.1%
Pm
6.00 · 54.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
0.1573
eV/atom
Corrected total energy
-49.5865
eV
Raw total energy
-49.5865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2446
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

PmTm2 LaPm Pm

Computed at

2022-04-08 11:35:44.081220

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: agm003663585).

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 agm003663585
data_agm003663585
_cell_length_a     3.56840
_cell_length_b     11.09795
_cell_length_c     11.09795
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.61877
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.51893 0.03786 1.00000
  Pm2 Pm 0.50000 0.63472 0.81736 1.00000
  Pm3 Pm 0.00000 0.51893 0.48107 1.00000
  Pm4 Pm 0.00000 0.96214 0.48107 1.00000
  Pm5 Pm 0.50000 0.18264 0.81736 1.00000
  Pm6 Pm 0.50000 0.18264 0.36528 1.00000
  Tm1 Tm 0.50000 0.83482 0.66965 1.00000
  Tm2 Tm 0.50000 0.33035 0.16518 1.00000
  Tm3 Tm 0.50000 0.83482 0.16518 1.00000
  Tm4 Tm 0.00000 0.33333 0.66667 1.00000
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