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Pm5(YTm6)2

Alexandria ALEX

Alex-ID: agm005656202 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(YTm6)2
Alex-ID
agm005656202
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
595.78
ų
Cell a
7.9108
Å
Cell b
8.6601
Å
Cell c
12.7529
Å
α angle
132.69
°
β angle
72.00
°
γ angle
111.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(YTm6)2
Pm
5.00 · 26.3%
Y
2.00 · 10.5%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-89.8623
eV
Raw total energy
-89.8623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_461_spg2

Decomposition

PmY2 YTm2 PmTm2

Computed at

2023-06-26 13:24:16.616148

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: agm005656202).

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 agm005656202
data_agm005656202
_cell_length_a     7.91081
_cell_length_b     8.66007
_cell_length_c     12.75286
_cell_angle_alpha  132.68952
_cell_angle_beta   71.99787
_cell_angle_gamma  111.30632
_cell_volume       595.77963
_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 0.26100 0.47335 0.55247 1.00000
  Pm2 Pm 0.15828 0.68399 0.13193 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.84172 0.31601 0.86807 1.00000
  Pm5 Pm 0.73900 0.52665 0.44753 1.00000
  Y1 Y 0.57927 0.84303 0.81672 1.00000
  Y2 Y 0.42073 0.15697 0.18328 1.00000
  Tm1 Tm 0.94490 0.10286 0.28711 1.00000
  Tm2 Tm 0.10297 0.78985 0.92070 1.00000
  Tm3 Tm 0.63284 0.73758 0.02711 1.00000
  Tm4 Tm 0.21274 0.57866 0.34107 1.00000
  Tm5 Tm 0.68111 0.62991 0.23549 1.00000
  Tm6 Tm 0.52406 0.94719 0.60485 1.00000
  Tm7 Tm 0.47594 0.05281 0.39515 1.00000
  Tm8 Tm 0.78726 0.42134 0.65893 1.00000
  Tm9 Tm 0.31889 0.37009 0.76451 1.00000
  Tm10 Tm 0.89703 0.21015 0.07930 1.00000
  Tm11 Tm 0.36716 0.26242 0.97289 1.00000
  Tm12 Tm 0.05510 0.89714 0.71289 1.00000
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