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Pr3Er6Tm2Sc

Alexandria ALEX

Alex-ID: agm004649727 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Er6Tm2Sc
Alex-ID
agm004649727
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.39
ų
Cell a
6.1378
Å
Cell b
6.1378
Å
Cell c
11.6844
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er6Tm2Sc
Pr
3.00 · 25.0%
Er
6.00 · 50.0%
Tm
2.00 · 16.7%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-56.5580
eV
Raw total energy
-56.5580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
17.3635
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Er2Tm Er5Tm Pr Sc

Computed at

2022-06-29 04:15:20.252419

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: agm004649727).

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 agm004649727
data_agm004649727
_cell_length_a     6.13782
_cell_length_b     6.13782
_cell_length_c     11.68443
_cell_angle_alpha  95.02406
_cell_angle_beta   95.02406
_cell_angle_gamma  119.98233
_cell_volume       375.38900
_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 0.16656 0.83344 0.50000 1.00000
  Pr2 Pr 0.83344 0.16656 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.91997 0.58888 0.75814 1.00000
  Er2 Er 0.74900 0.74900 0.24195 1.00000
  Er3 Er 0.08003 0.41112 0.24186 1.00000
  Er4 Er 0.58888 0.91997 0.75814 1.00000
  Er5 Er 0.25100 0.25100 0.75805 1.00000
  Er6 Er 0.41112 0.08003 0.24186 1.00000
  Tm1 Tm 0.33352 0.66648 0.00000 1.00000
  Tm2 Tm 0.66648 0.33352 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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