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PrEr3(ThAs3)2

Alexandria ALEX

Alex-ID: agm004619640 · Space group: C2/m (#12)

Basic Information

Formula
PrEr3(ThAs3)2
Alex-ID
agm004619640
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.36
ų
Cell a
4.1887
Å
Cell b
8.3352
Å
Cell c
9.3284
Å
α angle
102.57
°
β angle
102.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3(ThAs3)2
Pr
1.00 · 8.3%
Er
3.00 · 25.0%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.4793
eV/atom
Corrected total energy
-78.9663
eV
Raw total energy
-78.9663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.9090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrThAs2 Er3ThAs4

Computed at

2022-06-26 09:42:53.457822

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: agm004619640).

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 agm004619640
data_agm004619640
_cell_length_a     4.18871
_cell_length_b     8.33520
_cell_length_c     9.32838
_cell_angle_alpha  102.57070
_cell_angle_beta   102.97433
_cell_angle_gamma  90.00000
_cell_volume       309.35744
_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 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83464 0.16640 0.66927 1.00000
  Er3 Er 0.16536 0.83360 0.33073 1.00000
  Th1 Th 0.83433 0.66882 0.66866 1.00000
  Th2 Th 0.16567 0.33118 0.33134 1.00000
  As1 As 0.32973 0.92131 0.65946 1.00000
  As2 As 0.66480 0.58861 0.32960 1.00000
  As3 As 0.67027 0.07869 0.34054 1.00000
  As4 As 0.99820 0.25925 0.99641 1.00000
  As5 As 0.00180 0.74075 0.00359 1.00000
  As6 As 0.33520 0.41139 0.67040 1.00000
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