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PrY3(TmSb3)2

Alexandria ALEX

Alex-ID: agm026606155 · Space group: C2/m (#12)

Basic Information

Formula
PrY3(TmSb3)2
Alex-ID
agm026606155
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.18
ų
Cell a
9.8339
Å
Cell b
9.8339
Å
Cell c
8.7968
Å
α angle
77.15
°
β angle
102.85
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3(TmSb3)2
Pr
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.1292
eV/atom
Corrected total energy
-71.4014
eV
Raw total energy
-71.4014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
1.7772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Y3TmSb4 YTm3Sb4 PrSb

Computed at

2025-02-26 05:52:23

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: agm026606155).

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 agm026606155
data_agm026606155
_cell_length_a     9.83389
_cell_length_b     9.83389
_cell_length_c     8.79684
_cell_angle_alpha  77.14607
_cell_angle_beta   102.85393
_cell_angle_gamma  154.06895
_cell_volume       362.17953
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16702 0.83298 0.83365 1.00000
  Y3 Y 0.83298 0.16702 0.16635 1.00000
  Tm1 Tm 0.83435 0.16565 0.66780 1.00000
  Tm2 Tm 0.16565 0.83435 0.33220 1.00000
  Sb1 Sb 0.67056 0.32944 0.58241 1.00000
  Sb2 Sb 0.66677 0.33323 0.08581 1.00000
  Sb3 Sb 0.32944 0.67056 0.41759 1.00000
  Sb4 Sb 0.00038 0.99962 0.24295 1.00000
  Sb5 Sb 0.99962 0.00038 0.75705 1.00000
  Sb6 Sb 0.33323 0.66677 0.91419 1.00000
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