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Pm4DyTm5

Alexandria ALEX

Alex-ID: agm003652154 · Space group: I4 (#79)

Basic Information

Formula
Pm4DyTm5
Alex-ID
agm003652154
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
327.43
ų
Cell a
6.1883
Å
Cell b
7.9047
Å
Cell c
7.9047
Å
α angle
81.19
°
β angle
66.96
°
γ angle
66.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4DyTm5
Pm
4.00 · 40.0%
Dy
1.00 · 10.0%
Tm
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3013
eV/atom
Formation energy
0.2942
eV/atom
Corrected total energy
-43.0213
eV
Raw total energy
-43.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.8793
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2022-04-07 19:02:19.914862

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: agm003652154).

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 agm003652154
data_agm003652154
_cell_length_a     6.18826
_cell_length_b     7.90471
_cell_length_c     7.90471
_cell_angle_alpha  81.18665
_cell_angle_beta   66.95660
_cell_angle_gamma  66.95660
_cell_volume       327.42574
_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 0.40829 0.38802 0.69841 1.00000
  Pm2 Pm 0.79632 0.69841 0.61198 1.00000
  Pm3 Pm 0.10671 0.30159 0.38802 1.00000
  Pm4 Pm 0.49473 0.61198 0.30159 1.00000
  Dy1 Dy 0.21847 1.00000 1.00000 1.00000
  Tm1 Tm 0.79860 0.37727 0.92564 1.00000
  Tm2 Tm 0.17587 0.92564 0.62273 1.00000
  Tm3 Tm 0.72424 0.07436 0.37727 1.00000
  Tm4 Tm 0.10151 0.62273 0.07436 1.00000
  Tm5 Tm 0.68556 1.00000 1.00000 1.00000
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