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Pm3Tm5Mn

Alexandria ALEX

Alex-ID: agm072312935 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm3Tm5Mn
Alex-ID
agm072312935
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.29
ų
Cell a
7.2461
Å
Cell b
7.2461
Å
Cell c
5.1478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm5Mn
Pm
3.00 · 33.3%
Tm
5.00 · 55.6%
Mn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
0.0998
eV/atom
Corrected total energy
-44.8811
eV
Raw total energy
-44.8811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Tm3Mn29 Pm PmTm2

Computed at

2024-09-24 14:33:08.278350

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: agm072312935).

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 agm072312935
data_agm072312935
_cell_length_a     7.24612
_cell_length_b     7.24612
_cell_length_c     5.14778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.96871
_cell_volume       270.29089
_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 0.00115 0.50080 0.00000 1.00000
  Pm2 Pm 0.50080 0.00115 0.00000 1.00000
  Pm3 Pm 0.50100 0.50100 0.00000 1.00000
  Tm1 Tm 0.00079 0.00079 0.00000 1.00000
  Tm2 Tm 0.74592 0.74592 0.50000 1.00000
  Tm3 Tm 0.25594 0.25594 0.50000 1.00000
  Tm4 Tm 0.25614 0.74578 0.50000 1.00000
  Tm5 Tm 0.74578 0.25614 0.50000 1.00000
  Mn1 Mn 0.00087 0.00087 0.50000 1.00000
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