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Pr4ThAs6

Alexandria ALEX

Alex-ID: agm006085196 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr4ThAs6
Alex-ID
agm006085196
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
624.96
ų
Cell a
4.3410
Å
Cell b
7.6307
Å
Cell c
19.6798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ThAs6
Pr
8.00 · 36.4%
Th
2.00 · 9.1%
As
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-1.2209
eV/atom
Corrected total energy
-135.7704
eV
Raw total energy
-135.7704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1570
eV
DOS at Fermi level
4.1216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

ThAs2 PrAs

Computed at

2023-10-02 14:24:40

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: agm006085196).

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 agm006085196
data_agm006085196
_cell_length_a     4.34101
_cell_length_b     7.63065
_cell_length_c     19.67976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.52569
_cell_volume       624.95848
_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 0.86073 0.72146 0.54489 1.00000
  Pr2 Pr 0.40450 0.80899 0.13447 1.00000
  Pr3 Pr 0.13927 0.27854 0.45511 1.00000
  Pr4 Pr 0.59550 0.19101 0.86553 1.00000
  Pr5 Pr 0.86073 0.72146 0.95511 1.00000
  Pr6 Pr 0.13927 0.27854 0.04489 1.00000
  Pr7 Pr 0.59550 0.19101 0.63447 1.00000
  Pr8 Pr 0.40450 0.80899 0.36553 1.00000
  Th1 Th 0.66931 0.33863 0.25000 1.00000
  Th2 Th 0.33069 0.66137 0.75000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.04203 0.08406 0.31374 1.00000
  As4 As 0.95797 0.91594 0.68626 1.00000
  As5 As 0.95797 0.91594 0.81374 1.00000
  As6 As 0.04203 0.08406 0.18626 1.00000
  As7 As 0.76783 0.53565 0.40749 1.00000
  As8 As 0.23217 0.46435 0.59251 1.00000
  As9 As 0.23217 0.46435 0.90749 1.00000
  As10 As 0.76783 0.53565 0.09251 1.00000
  As11 As 0.29294 0.58588 0.25000 1.00000
  As12 As 0.70706 0.41412 0.75000 1.00000
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