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HEAS Data Platform · Materials Science Database

PmHo4Tm15

Alexandria ALEX

Alex-ID: agm006051243 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmHo4Tm15
Alex-ID
agm006051243
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
607.15
ų
Cell a
4.9517
Å
Cell b
4.9517
Å
Cell c
24.7619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo4Tm15
Pm
1.00 · 5.0%
Ho
4.00 · 20.0%
Tm
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-89.6166
eV
Raw total energy
-89.6166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
27.2304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

HoTm5 Pm3Ho5 PmTm2

Computed at

2023-08-16 07:08:29.212972

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: agm006051243).

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 agm006051243
data_agm006051243
_cell_length_a     4.95171
_cell_length_b     4.95171
_cell_length_c     24.76187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       607.14702
_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
  Ho1 Ho 0.00000 0.00000 0.20080 1.00000
  Ho2 Ho 0.00000 0.00000 0.40034 1.00000
  Ho3 Ho 0.00000 0.00000 0.59966 1.00000
  Ho4 Ho 0.00000 0.00000 0.79920 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.20120 1.00000
  Tm3 Tm 0.50000 0.50000 0.40023 1.00000
  Tm4 Tm 0.50000 0.50000 0.59977 1.00000
  Tm5 Tm 0.50000 0.50000 0.79880 1.00000
  Tm6 Tm 0.50000 0.00000 0.10136 1.00000
  Tm7 Tm 0.50000 0.00000 0.30059 1.00000
  Tm8 Tm 0.50000 0.00000 0.50000 1.00000
  Tm9 Tm 0.50000 0.00000 0.69941 1.00000
  Tm10 Tm 0.50000 0.00000 0.89864 1.00000
  Tm11 Tm 0.00000 0.50000 0.10136 1.00000
  Tm12 Tm 0.00000 0.50000 0.30059 1.00000
  Tm13 Tm 0.00000 0.50000 0.50000 1.00000
  Tm14 Tm 0.00000 0.50000 0.69941 1.00000
  Tm15 Tm 0.00000 0.50000 0.89864 1.00000
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