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Pm4Tm4Pb7

Alexandria ALEX

Alex-ID: agm005582016 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm4Tm4Pb7
Alex-ID
agm005582016
Elements
3
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
910.23
ų
Cell a
6.7946
Å
Cell b
12.0626
Å
Cell c
12.0626
Å
α angle
85.45
°
β angle
73.64
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tm4Pb7
Pm
8.00 · 26.7%
Tm
8.00 · 26.7%
Pb
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.4709
eV/atom
Corrected total energy
-139.8204
eV
Raw total energy
-139.8204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
26.3885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C7_7_spg139

Decomposition

Pm2Tm3Pb4 Pm5Pb4 PmPb2

Computed at

2023-06-08 18:03:18.891644

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: agm005582016).

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 agm005582016
data_agm005582016
_cell_length_a     6.79456
_cell_length_b     12.06259
_cell_length_c     12.06258
_cell_angle_alpha  85.45052
_cell_angle_beta   73.64201
_cell_angle_gamma  73.64201
_cell_volume       910.23002
_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 0.86984 0.26032 1.00000 1.00000
  Pm2 Pm 0.13016 0.73968 0.00000 1.00000
  Pm3 Pm 0.13016 0.00000 0.73968 1.00000
  Pm4 Pm 0.86984 1.00000 0.26032 1.00000
  Pm5 Pm 0.50000 0.81310 0.18690 1.00000
  Pm6 Pm 0.50000 0.18690 0.81310 1.00000
  Pm7 Pm 0.31310 0.18690 0.18690 1.00000
  Pm8 Pm 0.68690 0.81310 0.81310 1.00000
  Tm1 Tm 0.09932 0.80135 0.50000 1.00000
  Tm2 Tm 0.40068 0.19865 0.50000 1.00000
  Tm3 Tm 0.40068 0.50000 0.19865 1.00000
  Tm4 Tm 0.09932 0.50000 0.80135 1.00000
  Tm5 Tm 0.90068 0.50000 0.19865 1.00000
  Tm6 Tm 0.59932 0.50000 0.80135 1.00000
  Tm7 Tm 0.59932 0.80135 0.50000 1.00000
  Tm8 Tm 0.90068 0.19865 0.50000 1.00000
  Pb1 Pb 0.50000 0.59683 0.40317 1.00000
  Pb2 Pb 0.50000 0.40317 0.59683 1.00000
  Pb3 Pb 0.09683 0.40317 0.40317 1.00000
  Pb4 Pb 0.90317 0.59683 0.59683 1.00000
  Pb5 Pb 0.74746 0.00000 1.00000 1.00000
  Pb6 Pb 0.25254 1.00000 0.00000 1.00000
  Pb7 Pb 0.69563 0.60873 0.00000 1.00000
  Pb8 Pb 0.30437 0.39127 1.00000 1.00000
  Pb9 Pb 0.30437 1.00000 0.39127 1.00000
  Pb10 Pb 0.69563 0.00000 0.60873 1.00000
  Pb11 Pb 0.00000 0.27296 0.72704 1.00000
  Pb12 Pb 1.00000 0.72704 0.27296 1.00000
  Pb13 Pb 0.27296 0.72704 0.72704 1.00000
  Pb14 Pb 0.72704 0.27296 0.27296 1.00000
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