Navigation

HEAS Data Platform · Materials Science Database

Ba2Pr3Th2

Alexandria ALEX

Alex-ID: agm011608433 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pr3Th2
Alex-ID
agm011608433
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.48
ų
Cell a
9.5184
Å
Cell b
9.5184
Å
Cell c
9.2645
Å
α angle
63.68
°
β angle
63.68
°
γ angle
21.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr3Th2
Ba
2.00 · 28.6%
Pr
3.00 · 42.9%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
0.2419
eV/atom
Corrected total energy
-31.3491
eV
Raw total energy
-31.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Ba Pr Th

Computed at

2024-06-28 17:32:25.883074

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: agm011608433).

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 agm011608433
data_agm011608433
_cell_length_a     9.51843
_cell_length_b     9.51843
_cell_length_c     9.26446
_cell_angle_alpha  63.68449
_cell_angle_beta   63.68449
_cell_angle_gamma  21.99495
_cell_volume       280.48028
_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
  Ba1 Ba 0.71241 0.71241 0.22613 1.00000
  Ba2 Ba 0.28759 0.28759 0.77387 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.37779 0.37779 0.31987 1.00000
  Pr3 Pr 0.62221 0.62221 0.68013 1.00000
  Th1 Th 0.05861 0.05861 0.08226 1.00000
  Th2 Th 0.94139 0.94139 0.91774 1.00000
Get direct link