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PmYTm5

Alexandria ALEX

Alex-ID: agm005756419 · Space group: C2/c (#15)

Basic Information

Formula
PmYTm5
Alex-ID
agm005756419
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
441.08
ų
Cell a
6.6799
Å
Cell b
6.6799
Å
Cell c
13.6706
Å
α angle
61.18
°
β angle
61.18
°
γ angle
60.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYTm5
Pm
2.00 · 14.3%
Y
2.00 · 14.3%
Tm
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
0.1961
eV/atom
Corrected total energy
-64.3968
eV
Raw total energy
-64.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
17.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

YTm7 YTm2 PmTm2

Computed at

2023-07-15 10:07:55.258241

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: agm005756419).

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 agm005756419
data_agm005756419
_cell_length_a     6.67991
_cell_length_b     6.67991
_cell_length_c     13.67056
_cell_angle_alpha  61.17956
_cell_angle_beta   61.17956
_cell_angle_gamma  60.65700
_cell_volume       441.07648
_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 0.72532 0.27468 0.75000 1.00000
  Pm2 Pm 0.27468 0.72532 0.25000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.17193 0.39007 0.74806 1.00000
  Tm2 Tm 0.64469 0.69638 0.50147 1.00000
  Tm3 Tm 0.39007 0.17193 0.24806 1.00000
  Tm4 Tm 0.16188 0.83812 0.75000 1.00000
  Tm5 Tm 0.30362 0.35531 0.99853 1.00000
  Tm6 Tm 0.69638 0.64469 0.00147 1.00000
  Tm7 Tm 0.83812 0.16188 0.25000 1.00000
  Tm8 Tm 0.60993 0.82807 0.75194 1.00000
  Tm9 Tm 0.35531 0.30362 0.49853 1.00000
  Tm10 Tm 0.82807 0.60993 0.25194 1.00000
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