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PrSm2ThP4

Alexandria ALEX

Alex-ID: agm043668024 · Space group: Imma (#74)

Basic Information

Formula
PrSm2ThP4
Alex-ID
agm043668024
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
401.16
ų
Cell a
8.2776
Å
Cell b
8.2776
Å
Cell c
8.2776
Å
α angle
119.92
°
β angle
120.04
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2ThP4
Pr
2.00 · 12.5%
Sm
4.00 · 25.0%
Th
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.5776
eV/atom
Corrected total energy
-111.8277
eV
Raw total energy
-111.8277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pr3ThP4 Sm3ThP4

Computed at

2025-04-01 15:30:43

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: agm043668024).

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 agm043668024
data_agm043668024
_cell_length_a     8.27763
_cell_length_b     8.27763
_cell_length_c     8.27763
_cell_angle_alpha  119.92451
_cell_angle_beta   120.03975
_cell_angle_gamma  90.03098
_cell_volume       401.16135
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.74907 0.75296 0.50389 1.00000
  P2 P 0.74907 0.24517 0.99611 1.00000
  P3 P 0.25093 0.75483 0.00389 1.00000
  P4 P 0.25093 0.24704 0.49611 1.00000
  P5 P 0.74717 0.24806 0.49911 1.00000
  P6 P 0.24895 0.24806 0.00089 1.00000
  P7 P 0.75105 0.75194 0.99911 1.00000
  P8 P 0.25283 0.75194 0.50089 1.00000
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