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PmTm2Pt9

Alexandria ALEX

Alex-ID: agm003537486 · Space group: R-3m (#166)

Basic Information

Formula
PmTm2Pt9
Alex-ID
agm003537486
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.69
ų
Cell a
5.4143
Å
Cell b
5.4143
Å
Cell c
9.3490
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm2Pt9
Pm
1.00 · 8.3%
Tm
2.00 · 16.7%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.9216
eV/atom
Corrected total energy
-79.5454
eV
Raw total energy
-79.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PmPt3 TmPt3

Computed at

2022-03-19 03:10:56.101669

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: agm003537486).

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 agm003537486
data_agm003537486
_cell_length_a     5.41430
_cell_length_b     5.41430
_cell_length_c     9.34902
_cell_angle_alpha  73.16808
_cell_angle_beta   73.16808
_cell_angle_gamma  60.00000
_cell_volume       223.68529
_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 0.86008 0.86008 0.41977 1.00000
  Tm2 Tm 0.13992 0.13992 0.58023 1.00000
  Pt1 Pt 0.66679 0.66679 0.99964 1.00000
  Pt2 Pt 0.33321 0.33321 0.00036 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.41132 0.41132 0.25824 1.00000
  Pt5 Pt 0.91913 0.41132 0.25824 1.00000
  Pt6 Pt 0.41132 0.91913 0.25824 1.00000
  Pt7 Pt 0.58868 0.58868 0.74176 1.00000
  Pt8 Pt 0.58868 0.08087 0.74176 1.00000
  Pt9 Pt 0.08087 0.58868 0.74176 1.00000
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