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Pm3Ho2Tm5

Alexandria ALEX

Alex-ID: agm003345488 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pm3Ho2Tm5
Alex-ID
agm003345488
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
673.49
ų
Cell a
6.2511
Å
Cell b
11.0239
Å
Cell c
11.0239
Å
α angle
99.44
°
β angle
73.53
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho2Tm5
Pm
6.00 · 30.0%
Ho
4.00 · 20.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3509
eV/atom
Formation energy
0.3434
eV/atom
Corrected total energy
-84.6652
eV
Raw total energy
-84.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
33.1418
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

HoTm5 Pm3Ho5 PmTm2

Computed at

2022-02-02 11:56:35.080651

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: agm003345488).

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 agm003345488
data_agm003345488
_cell_length_a     6.25110
_cell_length_b     11.02388
_cell_length_c     11.02388
_cell_angle_alpha  99.43656
_cell_angle_beta   73.52929
_cell_angle_gamma  73.52924
_cell_volume       673.49207
_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 0.25000 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.00000 0.00000 1.00000
  Pm3 Pm 0.34182 0.40415 0.91221 1.00000
  Pm4 Pm 0.65818 0.59585 0.08779 1.00000
  Pm5 Pm 0.84182 0.91221 0.40415 1.00000
  Pm6 Pm 0.15818 0.08779 0.59585 1.00000
  Ho1 Ho 0.10343 0.74069 0.05245 1.00000
  Ho2 Ho 0.89657 0.25931 0.94755 1.00000
  Ho3 Ho 0.60343 0.05245 0.74069 1.00000
  Ho4 Ho 0.39657 0.94755 0.25931 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50354 0.74646 0.74646 1.00000
  Tm4 Tm 0.99646 0.25354 0.25354 1.00000
  Tm5 Tm 0.49646 0.25354 0.25354 1.00000
  Tm6 Tm 0.00354 0.74646 0.74646 1.00000
  Tm7 Tm 0.09748 0.55784 0.24719 1.00000
  Tm8 Tm 0.90252 0.44216 0.75281 1.00000
  Tm9 Tm 0.59748 0.24719 0.55784 1.00000
  Tm10 Tm 0.40252 0.75281 0.44216 1.00000
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