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Pm3Ho5Tm2

Alexandria ALEX

Alex-ID: agm003345487 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pm3Ho5Tm2
Alex-ID
agm003345487
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
679.03
ų
Cell a
6.2827
Å
Cell b
11.0383
Å
Cell c
11.0383
Å
α angle
99.17
°
β angle
73.47
°
γ angle
73.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho5Tm2
Pm
6.00 · 30.0%
Ho
10.00 · 50.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3520
eV/atom
Formation energy
0.3458
eV/atom
Corrected total energy
-85.2597
eV
Raw total energy
-85.2597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
35.1054
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

HoTm5 Pm3Ho5 PmTm2

Computed at

2023-03-26 15:00:54.437742

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: agm003345487).

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 agm003345487
data_agm003345487
_cell_length_a     6.28271
_cell_length_b     11.03827
_cell_length_c     11.03827
_cell_angle_alpha  99.16714
_cell_angle_beta   73.46582
_cell_angle_gamma  73.46578
_cell_volume       679.03194
_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 0.34232 0.40443 0.91093 1.00000
  Pm4 Pm 0.65768 0.59557 0.08907 1.00000
  Pm5 Pm 0.84232 0.91093 0.40443 1.00000
  Pm6 Pm 0.15768 0.08907 0.59557 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.75000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50184 0.74816 0.74816 1.00000
  Ho4 Ho 0.99816 0.25184 0.25184 1.00000
  Ho5 Ho 0.49816 0.25184 0.25184 1.00000
  Ho6 Ho 0.00184 0.74816 0.74816 1.00000
  Ho7 Ho 0.09879 0.55724 0.24519 1.00000
  Ho8 Ho 0.90121 0.44276 0.75481 1.00000
  Ho9 Ho 0.59879 0.24519 0.55724 1.00000
  Ho10 Ho 0.40121 0.75481 0.44276 1.00000
  Tm1 Tm 0.10219 0.74202 0.05360 1.00000
  Tm2 Tm 0.89781 0.25798 0.94640 1.00000
  Tm3 Tm 0.60219 0.05360 0.74202 1.00000
  Tm4 Tm 0.39781 0.94640 0.25798 1.00000
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