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PmTm2InAu4

Alexandria ALEX

Alex-ID: agm004804428 · Space group: R-3m (#166)

Basic Information

Formula
PmTm2InAu4
Alex-ID
agm004804428
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.16
ų
Cell a
5.0060
Å
Cell b
5.0060
Å
Cell c
8.8339
Å
α angle
73.54
°
β angle
73.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm2InAu4
Pm
1.00 · 12.5%
Tm
2.00 · 25.0%
In
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.7469
eV/atom
Corrected total energy
-35.5483
eV
Raw total energy
-35.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
4.3978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

TmAu2 PmInAu TmAu

Computed at

2023-01-22 00:38:19.550328

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: agm004804428).

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 agm004804428
data_agm004804428
_cell_length_a     5.00596
_cell_length_b     5.00596
_cell_length_c     8.83390
_cell_angle_alpha  73.54048
_cell_angle_beta   73.54048
_cell_angle_gamma  60.00000
_cell_volume       181.16458
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.75775 0.75775 0.72674 1.00000
  Tm2 Tm 0.24225 0.24225 0.27326 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.37095 0.37095 0.88715 1.00000
  Au2 Au 0.87913 0.87913 0.36262 1.00000
  Au3 Au 0.12087 0.12087 0.63738 1.00000
  Au4 Au 0.62905 0.62905 0.11285 1.00000
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