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PrHo12Tm5

Alexandria ALEX

Alex-ID: agm006074068 · Space group: C2/m (#12)

Basic Information

Formula
PrHo12Tm5
Alex-ID
agm006074068
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
570.45
ų
Cell a
11.4992
Å
Cell b
7.7406
Å
Cell c
10.9676
Å
α angle
111.26
°
β angle
119.22
°
γ angle
42.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo12Tm5
Pr
1.00 · 5.6%
Ho
12.00 · 66.7%
Tm
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
0.1395
eV/atom
Corrected total energy
-79.5721
eV
Raw total energy
-79.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
31.6627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_47_spg12

Decomposition

HoTm2 Ho7Tm2 PrHo8

Computed at

2023-08-10 19:01:08.401069

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: agm006074068).

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 agm006074068
data_agm006074068
_cell_length_a     11.49917
_cell_length_b     7.74063
_cell_length_c     10.96758
_cell_angle_alpha  111.26072
_cell_angle_beta   119.22137
_cell_angle_gamma  42.03160
_cell_volume       570.44711
_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 0.00001 0.00000 1.00000 1.00000
  Ho1 Ho 0.69415 0.00000 0.33059 1.00000
  Ho2 Ho 0.30585 0.00000 0.66941 1.00000
  Ho3 Ho 0.65800 0.00000 0.84644 1.00000
  Ho4 Ho 0.34201 0.00000 0.15356 1.00000
  Ho5 Ho 0.32820 0.66680 0.84683 1.00000
  Ho6 Ho 0.00501 0.66680 0.15317 1.00000
  Ho7 Ho 0.99500 0.33320 0.84683 1.00000
  Ho8 Ho 0.67181 0.33320 0.15317 1.00000
  Ho9 Ho 0.63916 0.33420 0.66871 1.00000
  Ho10 Ho 0.97336 0.66581 0.66871 1.00000
  Ho11 Ho 0.02664 0.33420 0.33129 1.00000
  Ho12 Ho 0.36084 0.66581 0.33129 1.00000
  Tm1 Tm 0.50000 0.00001 0.50000 1.00000
  Tm2 Tm 0.16702 0.66596 0.50000 1.00000
  Tm3 Tm 0.83298 0.33405 0.50000 1.00000
  Tm4 Tm 0.66508 0.66985 0.00001 1.00000
  Tm5 Tm 0.33493 0.33015 1.00000 1.00000
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