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Pm3Tm2

Alexandria ALEX

Alex-ID: agm007941595 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Tm2
Alex-ID
agm007941595
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.05
ų
Cell a
14.6951
Å
Cell b
14.6951
Å
Cell c
14.6951
Å
α angle
14.06
°
β angle
14.06
°
γ angle
14.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm2
Pm
3.00 · 60.0%
Tm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-23.0990
eV
Raw total energy
-23.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7357
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3_642_spg164

Decomposition

PmTm2 Pm

Computed at

2025-04-15 21:12:14

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: agm007941595).

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 agm007941595
data_agm007941595
_cell_length_a     14.69508
_cell_length_b     14.69508
_cell_length_c     14.69508
_cell_angle_alpha  14.06184
_cell_angle_beta   14.06184
_cell_angle_gamma  14.06184
_cell_volume       163.05063
_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 0.90173 0.90173 0.90173 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.09827 0.09827 0.09827 1.00000
  Tm1 Tm 0.69873 0.69873 0.69873 1.00000
  Tm2 Tm 0.30127 0.30127 0.30127 1.00000
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