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Pm4YTm6

Alexandria ALEX

Alex-ID: agm003662941 · Space group: P-6m2 (#187)

Basic Information

Formula
Pm4YTm6
Alex-ID
agm003662941
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
361.93
ų
Cell a
3.5219
Å
Cell b
10.8933
Å
Cell c
10.8933
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4YTm6
Pm
4.00 · 36.4%
Y
1.00 · 9.1%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
0.1640
eV/atom
Corrected total energy
-50.4901
eV
Raw total energy
-50.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4381
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

PmY2 Pm5Y PmTm2

Computed at

2022-04-08 14:06:13.212115

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: agm003662941).

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 agm003662941
data_agm003662941
_cell_length_a     3.52185
_cell_length_b     10.89334
_cell_length_c     10.89334
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.92981
_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 0.50000 0.80507 0.61014 1.00000
  Pm2 Pm 0.50000 0.38986 0.19493 1.00000
  Pm3 Pm 0.50000 0.80507 0.19493 1.00000
  Pm4 Pm 0.00000 0.33333 0.66667 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.49667 0.99333 1.00000
  Tm2 Tm 0.50000 0.65950 0.82975 1.00000
  Tm3 Tm 0.00000 0.49667 0.50333 1.00000
  Tm4 Tm 0.00000 0.00667 0.50333 1.00000
  Tm5 Tm 0.50000 0.17025 0.82975 1.00000
  Tm6 Tm 0.50000 0.17025 0.34050 1.00000
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