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Pm3Tm2Al3

Alexandria ALEX

Alex-ID: agm003329136 · Space group: Immm (#71)

Basic Information

Formula
Pm3Tm2Al3
Alex-ID
agm003329136
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.97
ų
Cell a
3.7000
Å
Cell b
5.2778
Å
Cell c
11.3719
Å
α angle
103.42
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm2Al3
Pm
3.00 · 37.5%
Tm
2.00 · 25.0%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.2787
eV/atom
Corrected total energy
-36.6609
eV
Raw total energy
-36.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.6373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Tm2Al Pm PmAl

Computed at

2022-01-22 15:14:19.323990

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: agm003329136).

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 agm003329136
data_agm003329136
_cell_length_a     3.70001
_cell_length_b     5.27784
_cell_length_c     11.37193
_cell_angle_alpha  103.41813
_cell_angle_beta   99.36257
_cell_angle_gamma  90.00000
_cell_volume       212.96720
_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 0.62080 0.62080 0.24160 1.00000
  Pm2 Pm 0.37920 0.37920 0.75840 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.73135 0.23135 0.46270 1.00000
  Tm2 Tm 0.26865 0.76865 0.53730 1.00000
  Al1 Al 0.12060 0.12060 0.24119 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.87940 0.87940 0.75881 1.00000
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