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Pr3ErTm6

Alexandria ALEX

Alex-ID: agm005972012 · Space group: R-3 (#148)

Basic Information

Formula
Pr3ErTm6
Alex-ID
agm005972012
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
325.00
ų
Cell a
9.8402
Å
Cell b
9.8402
Å
Cell c
6.8773
Å
α angle
44.32
°
β angle
44.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErTm6
Pr
3.00 · 30.0%
Er
1.00 · 10.0%
Tm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3148
eV/atom
Formation energy
0.3079
eV/atom
Corrected total energy
-42.6651
eV
Raw total energy
-42.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
19.5242
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

ErTm15 ErTm5 Pr

Computed at

2023-09-20 07:01:28

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: agm005972012).

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 agm005972012
data_agm005972012
_cell_length_a     9.84016
_cell_length_b     9.84016
_cell_length_c     6.87727
_cell_angle_alpha  44.32302
_cell_angle_beta   44.32302
_cell_angle_gamma  60.00000
_cell_volume       324.99607
_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 0.35068 0.35068 0.94796 1.00000
  Pr2 Pr 0.60125 0.60125 0.19626 1.00000
  Pr3 Pr 0.09963 0.09963 0.70112 1.00000
  Er1 Er 0.85052 0.85052 0.44845 1.00000
  Tm1 Tm 0.92553 0.60382 0.20198 1.00000
  Tm2 Tm 0.26867 0.92553 0.20198 1.00000
  Tm3 Tm 0.60382 0.26867 0.20198 1.00000
  Tm4 Tm 0.09531 0.43080 0.70009 1.00000
  Tm5 Tm 0.77380 0.09531 0.70009 1.00000
  Tm6 Tm 0.43080 0.77380 0.70009 1.00000
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