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Pr3Er(ThSb3)2

Alexandria ALEX

Alex-ID: agm036713136 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Er(ThSb3)2
Alex-ID
agm036713136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.93
ų
Cell a
7.8070
Å
Cell b
7.8070
Å
Cell c
7.8205
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er(ThSb3)2
Pr
3.00 · 25.0%
Er
1.00 · 8.3%
Th
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.0945
eV/atom
Corrected total energy
-71.6274
eV
Raw total energy
-71.6274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
2.9787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PrThSb2 Er3ThSb4 Pr3ThSb4

Computed at

2024-12-06 04:28:12

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: agm036713136).

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 agm036713136
data_agm036713136
_cell_length_a     7.80699
_cell_length_b     7.80699
_cell_length_c     7.82052
_cell_angle_alpha  80.42447
_cell_angle_beta   99.57553
_cell_angle_gamma  59.92610
_cell_volume       388.93434
_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 0.16874 0.16874 0.50000 1.00000
  Pr2 Pr 0.83126 0.83126 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33411 0.33411 0.00000 1.00000
  Th2 Th 0.66589 0.66589 0.00000 1.00000
  Sb1 Sb 0.40858 0.91967 0.24205 1.00000
  Sb2 Sb 0.24614 0.75386 0.75510 1.00000
  Sb3 Sb 0.59142 0.08033 0.75795 1.00000
  Sb4 Sb 0.08033 0.59142 0.24205 1.00000
  Sb5 Sb 0.75386 0.24614 0.24490 1.00000
  Sb6 Sb 0.91967 0.40858 0.75795 1.00000
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