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Pr8Th2Mn

Alexandria ALEX

Alex-ID: agm012941908 · Space group: P1 (#1)

Basic Information

Formula
Pr8Th2Mn
Alex-ID
agm012941908
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
373.28
ų
Cell a
6.4590
Å
Cell b
7.3031
Å
Cell c
8.8526
Å
α angle
105.76
°
β angle
110.88
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Th2Mn
Pr
8.00 · 72.7%
Th
2.00 · 18.2%
Mn
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-60.8018
eV
Raw total energy
-60.8018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3342_spg2

Decomposition

Pr Th Mn

Computed at

2024-05-30 04:04:44.331168

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: agm012941908).

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 agm012941908
data_agm012941908
_cell_length_a     6.45900
_cell_length_b     7.30308
_cell_length_c     8.85255
_cell_angle_alpha  105.75913
_cell_angle_beta   110.88091
_cell_angle_gamma  90.03462
_cell_volume       373.28003
_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 0.06568 0.58202 0.90507 1.00000
  Pr2 Pr 0.42845 0.47698 0.30726 1.00000
  Pr3 Pr 0.27044 0.98076 0.33910 1.00000
  Pr4 Pr 0.62626 0.85238 0.70990 1.00000
  Pr5 Pr 0.45478 0.38313 0.71690 1.00000
  Pr6 Pr 0.84376 0.26558 0.12802 1.00000
  Pr7 Pr 0.24384 0.05863 0.91377 1.00000
  Pr8 Pr 0.69038 0.77337 0.14263 1.00000
  Th1 Th 0.03817 0.66695 0.51307 1.00000
  Th2 Th 0.86493 0.18220 0.52195 1.00000
  Mn1 Mn 0.84525 0.21029 0.79072 1.00000
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