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PrEr(ThSb2)2

Alexandria ALEX

Alex-ID: agm004843592 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PrEr(ThSb2)2
Alex-ID
agm004843592
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.71
ų
Cell a
4.4915
Å
Cell b
7.7792
Å
Cell c
7.7398
Å
α angle
109.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr(ThSb2)2
Pr
1.00 · 12.5%
Er
1.00 · 12.5%
Th
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.0226
eV/atom
Corrected total energy
-48.8618
eV
Raw total energy
-48.8618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.4656
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PrThSb2 PrTh3Sb4 Er3ThSb4

Computed at

2023-01-28 22:12:43.876514

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: agm004843592).

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 agm004843592
data_agm004843592
_cell_length_a     4.49150
_cell_length_b     7.77920
_cell_length_c     7.73984
_cell_angle_alpha  109.63364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.70942
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.25499 0.24819 1.00000
  Sb2 Sb 0.50000 0.74501 0.75181 1.00000
  Sb3 Sb 0.00000 0.25773 0.75631 1.00000
  Sb4 Sb 0.00000 0.74227 0.24369 1.00000
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