Navigation

HEAS Data Platform · Materials Science Database

Pm(YTm)5

Alexandria ALEX

Alex-ID: agm003672963 · Space group: Immm (#71)

Basic Information

Formula
Pm(YTm)5
Alex-ID
agm003672963
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.07
ų
Cell a
5.8730
Å
Cell b
9.8621
Å
Cell c
6.9249
Å
α angle
110.16
°
β angle
90.00
°
γ angle
107.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(YTm)5
Pm
1.00 · 9.1%
Y
5.00 · 45.5%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2937
eV/atom
Formation energy
0.2853
eV/atom
Corrected total energy
-56.2850
eV
Raw total energy
-56.2850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
17.7164
Total magnetisation
0.7035
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Y5Tm PmY2 YTm2

Computed at

2022-04-09 18:42:54.840181

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: agm003672963).

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 agm003672963
data_agm003672963
_cell_length_a     5.87297
_cell_length_b     9.86206
_cell_length_c     6.92491
_cell_angle_alpha  110.15920
_cell_angle_beta   90.00000
_cell_angle_gamma  107.32286
_cell_volume       357.07466
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.82039 0.64079 0.06644 1.00000
  Y2 Y 0.82001 0.64002 0.57368 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17999 0.35998 0.42632 1.00000
  Y5 Y 0.17961 0.35921 0.93356 1.00000
  Tm1 Tm 0.66847 0.33695 0.17035 1.00000
  Tm2 Tm 0.62312 0.24623 0.62519 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.37688 0.75377 0.37481 1.00000
  Tm5 Tm 0.33153 0.66305 0.82965 1.00000
Get direct link