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HEAS Data Platform · Materials Science Database

Pm4ScTl

Alexandria ALEX

Alex-ID: agm003736737 · Space group: C2/c (#15)

Basic Information

Formula
Pm4ScTl
Alex-ID
agm003736737
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.80
ų
Cell a
6.4739
Å
Cell b
9.0345
Å
Cell c
8.3634
Å
α angle
112.98
°
β angle
100.25
°
γ angle
112.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ScTl
Pm
8.00 · 66.7%
Sc
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-55.2492
eV
Raw total energy
-55.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
17.0791
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

PmScTl Pm

Computed at

2022-04-19 00:24:50.158085

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: agm003736737).

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 agm003736737
data_agm003736737
_cell_length_a     6.47389
_cell_length_b     9.03447
_cell_length_c     8.36336
_cell_angle_alpha  112.97584
_cell_angle_beta   100.25436
_cell_angle_gamma  112.76718
_cell_volume       382.79528
_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 0.06125 0.18313 0.77781 1.00000
  Pm2 Pm 0.75785 0.71030 0.61591 1.00000
  Pm3 Pm 0.21656 0.59467 0.77781 1.00000
  Pm4 Pm 0.35806 0.90562 0.61591 1.00000
  Pm5 Pm 0.64194 0.09438 0.38409 1.00000
  Pm6 Pm 0.78344 0.40533 0.22219 1.00000
  Pm7 Pm 0.24215 0.28970 0.38409 1.00000
  Pm8 Pm 0.93875 0.81687 0.22219 1.00000
  Sc1 Sc 0.34510 0.59510 0.19019 1.00000
  Sc2 Sc 0.65490 0.40490 0.80981 1.00000
  Tl1 Tl 0.25158 0.00158 0.00316 1.00000
  Tl2 Tl 0.74842 0.99842 0.99684 1.00000
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