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Pm3Tm4ThAs8

Alexandria ALEX

Alex-ID: agm044218429 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Tm4ThAs8
Alex-ID
agm044218429
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.56
ų
Cell a
8.2983
Å
Cell b
8.2983
Å
Cell c
8.2983
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm4ThAs8
Pm
3.00 · 18.8%
Tm
4.00 · 25.0%
Th
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.5064
eV/atom
Corrected total energy
-100.8589
eV
Raw total energy
-100.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Pm3ThAs4 TmAs

Computed at

2025-02-26 17:00:25

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: agm044218429).

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 agm044218429
data_agm044218429
_cell_length_a     8.29830
_cell_length_b     8.29830
_cell_length_c     8.29830
_cell_angle_alpha  60.16371
_cell_angle_beta   60.16371
_cell_angle_gamma  60.16371
_cell_volume       405.56500
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75422 0.25321 0.25321 1.00000
  As2 As 0.25321 0.75422 0.25321 1.00000
  As3 As 0.24630 0.24630 0.24630 1.00000
  As4 As 0.25321 0.25321 0.75422 1.00000
  As5 As 0.74679 0.74679 0.24578 1.00000
  As6 As 0.75370 0.75370 0.75370 1.00000
  As7 As 0.74679 0.24578 0.74679 1.00000
  As8 As 0.24578 0.74679 0.74679 1.00000
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