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PrEr4Th3As8

Alexandria ALEX

Alex-ID: agm047719210 · Space group: R-3m (#166)

Basic Information

Formula
PrEr4Th3As8
Alex-ID
agm047719210
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
411.82
ų
Cell a
8.3303
Å
Cell b
8.3303
Å
Cell c
8.3303
Å
α angle
60.33
°
β angle
60.33
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr4Th3As8
Pr
1.00 · 6.3%
Er
4.00 · 25.0%
Th
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4751
eV/atom
Corrected total energy
-106.1001
eV
Raw total energy
-106.1001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6132
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrThAs2 PrTh4As5 Er3ThAs4

Computed at

2025-03-02 06:43:55

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: agm047719210).

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 agm047719210
data_agm047719210
_cell_length_a     8.33030
_cell_length_b     8.33030
_cell_length_c     8.33030
_cell_angle_alpha  60.33155
_cell_angle_beta   60.33155
_cell_angle_gamma  60.33155
_cell_volume       411.82428
_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 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74514 0.24869 0.74514 1.00000
  As2 As 0.24869 0.74514 0.74514 1.00000
  As3 As 0.75359 0.75359 0.75359 1.00000
  As4 As 0.74514 0.74514 0.24869 1.00000
  As5 As 0.25486 0.25486 0.75131 1.00000
  As6 As 0.24641 0.24641 0.24641 1.00000
  As7 As 0.75131 0.25486 0.25486 1.00000
  As8 As 0.25486 0.75131 0.25486 1.00000
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