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Pm5Tm3

Alexandria ALEX

Alex-ID: agm005534603 · Space group: Pmmm (#47)

Basic Information

Formula
Pm5Tm3
Alex-ID
agm005534603
Elements
2
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
261.30
ų
Cell a
5.0411
Å
Cell b
5.0938
Å
Cell c
10.1762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tm3
Pm
5.00 · 62.5%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-36.9973
eV
Raw total energy
-36.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.7660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_17_spg47

Decomposition

PmTm2 Pm

Computed at

2023-05-28 00:27:18.262853

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: agm005534603).

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 agm005534603
data_agm005534603
_cell_length_a     5.04105
_cell_length_b     5.09378
_cell_length_c     10.17620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.30458
_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
  Pm2 Pm 0.00000 0.50000 0.25240 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.74760 1.00000
  Pm5 Pm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.25256 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.74744 1.00000
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