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PrHo4Tm3

Alexandria ALEX

Alex-ID: agm017293907 · Space group: C2/m (#12)

Basic Information

Formula
PrHo4Tm3
Alex-ID
agm017293907
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.60
ų
Cell a
11.9629
Å
Cell b
11.9629
Å
Cell c
6.1214
Å
α angle
75.19
°
β angle
104.81
°
γ angle
162.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo4Tm3
Pr
1.00 · 12.5%
Ho
4.00 · 50.0%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-36.4880
eV
Raw total energy
-36.4880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
10.1281
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2025-07-01 08:51:51

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: agm017293907).

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 agm017293907
data_agm017293907
_cell_length_a     11.96295
_cell_length_b     11.96295
_cell_length_c     6.12139
_cell_angle_alpha  75.19194
_cell_angle_beta   104.80806
_cell_angle_gamma  162.91730
_cell_volume       248.59657
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.37386 0.62614 0.70887 1.00000
  Ho2 Ho 0.62614 0.37386 0.29113 1.00000
  Ho3 Ho 0.25086 0.74914 0.25068 1.00000
  Ho4 Ho 0.74914 0.25086 0.74932 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.12557 0.87443 0.78891 1.00000
  Tm3 Tm 0.87443 0.12557 0.21109 1.00000
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