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HEAS Data Platform · Materials Science Database

PmHoTm5

Alexandria ALEX

Alex-ID: agm005758512 · Space group: C2/c (#15)

Basic Information

Formula
PmHoTm5
Alex-ID
agm005758512
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
438.54
ų
Cell a
6.6691
Å
Cell b
6.6691
Å
Cell c
13.5631
Å
α angle
61.56
°
β angle
61.56
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoTm5
Pm
2.00 · 14.3%
Ho
2.00 · 14.3%
Tm
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
0.2037
eV/atom
Corrected total energy
-60.5211
eV
Raw total energy
-60.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
16.7952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

HoTm5 Pm3Ho5 PmTm2

Computed at

2023-07-14 22:57:02.651791

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: agm005758512).

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 agm005758512
data_agm005758512
_cell_length_a     6.66908
_cell_length_b     6.66908
_cell_length_c     13.56307
_cell_angle_alpha  61.55948
_cell_angle_beta   61.55948
_cell_angle_gamma  60.65037
_cell_volume       438.53540
_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 0.72386 0.27614 0.75000 1.00000
  Pm2 Pm 0.27614 0.72386 0.25000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.16846 0.39003 0.75044 1.00000
  Tm2 Tm 0.64485 0.69662 0.50088 1.00000
  Tm3 Tm 0.39003 0.16846 0.25044 1.00000
  Tm4 Tm 0.16061 0.83939 0.75000 1.00000
  Tm5 Tm 0.30338 0.35515 0.99912 1.00000
  Tm6 Tm 0.69662 0.64485 0.00088 1.00000
  Tm7 Tm 0.83939 0.16061 0.25000 1.00000
  Tm8 Tm 0.60997 0.83154 0.74956 1.00000
  Tm9 Tm 0.35515 0.30338 0.49912 1.00000
  Tm10 Tm 0.83154 0.60997 0.24956 1.00000
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