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Pr2SmThAs4

Alexandria ALEX

Alex-ID: agm014489587 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2SmThAs4
Alex-ID
agm014489587
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.16
ų
Cell a
7.3955
Å
Cell b
7.3955
Å
Cell c
7.3955
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmThAs4
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Th
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.5020
eV/atom
Corrected total energy
-52.3279
eV
Raw total energy
-52.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_955_spg42

Decomposition

Sm3ThAs4 Pr3ThAs4

Computed at

2025-01-14 06:52:50

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: agm014489587).

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 agm014489587
data_agm014489587
_cell_length_a     7.39549
_cell_length_b     7.39549
_cell_length_c     7.39549
_cell_angle_alpha  131.81226
_cell_angle_beta   131.81226
_cell_angle_gamma  70.52570
_cell_volume       220.16031
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25178 0.25178 0.00000 1.00000
  As4 As 0.74822 0.74822 0.00000 1.00000
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