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HEAS Data Platform · Materials Science Database

Pm3TmPb5

Alexandria ALEX

Alex-ID: agm003565802 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm3TmPb5
Alex-ID
agm003565802
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
532.64
ų
Cell a
6.5898
Å
Cell b
9.6608
Å
Cell c
9.6608
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TmPb5
Pm
6.00 · 33.3%
Tm
2.00 · 11.1%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.4681
eV/atom
Corrected total energy
-82.9552
eV
Raw total energy
-82.9552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pm2Tm3Pb4 Pm5Pb4 PmPb2

Computed at

2022-03-25 03:41:32.052950

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: agm003565802).

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 agm003565802
data_agm003565802
_cell_length_a     6.58981
_cell_length_b     9.66082
_cell_length_c     9.66082
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.63658
_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 0.75000 0.38232 0.00000 1.00000
  Pm2 Pm 0.75000 0.61768 0.61768 1.00000
  Pm3 Pm 0.75000 0.00000 0.38232 1.00000
  Pm4 Pm 0.25000 0.61768 0.00000 1.00000
  Pm5 Pm 0.25000 0.38232 0.38232 1.00000
  Pm6 Pm 0.25000 0.00000 0.61768 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.33333 0.66667 1.00000
  Pb2 Pb 0.50000 0.66667 0.33333 1.00000
  Pb3 Pb 0.00000 0.66667 0.33333 1.00000
  Pb4 Pb 0.50000 0.33333 0.66667 1.00000
  Pb5 Pb 0.75000 0.71835 0.00000 1.00000
  Pb6 Pb 0.75000 0.28165 0.28165 1.00000
  Pb7 Pb 0.75000 0.00000 0.71835 1.00000
  Pb8 Pb 0.25000 0.28165 0.00000 1.00000
  Pb9 Pb 0.25000 0.71835 0.71835 1.00000
  Pb10 Pb 0.25000 0.00000 0.28165 1.00000
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