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Pm2Y4Tm5

Alexandria ALEX

Alex-ID: agm005641050 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y4Tm5
Alex-ID
agm005641050
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.23
ų
Cell a
3.6665
Å
Cell b
9.8593
Å
Cell c
12.5998
Å
α angle
123.56
°
β angle
81.65
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y4Tm5
Pm
2.00 · 18.2%
Y
4.00 · 36.4%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-57.1066
eV
Raw total energy
-57.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9090
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

PmY2 YTm2 PmTm2

Computed at

2023-06-24 08:56:36.272280

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: agm005641050).

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 agm005641050
data_agm005641050
_cell_length_a     3.66649
_cell_length_b     9.85928
_cell_length_c     12.59984
_cell_angle_alpha  123.56264
_cell_angle_beta   81.64940
_cell_angle_gamma  111.83690
_cell_volume       351.22652
_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 0.88927 0.27322 0.76841 1.00000
  Pm2 Pm 0.11073 0.72678 0.23159 1.00000
  Y1 Y 0.75254 0.42414 0.34339 1.00000
  Y2 Y 0.32366 0.35145 0.05668 1.00000
  Y3 Y 0.24746 0.57586 0.65661 1.00000
  Y4 Y 0.67634 0.64855 0.94332 1.00000
  Tm1 Tm 0.92470 0.04299 0.23640 1.00000
  Tm2 Tm 0.07530 0.95701 0.76360 1.00000
  Tm3 Tm 0.57807 0.82780 0.49963 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.42193 0.17220 0.50037 1.00000
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