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PrThB8

Alexandria ALEX

Alex-ID: agm024371018 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrThB8
Alex-ID
agm024371018
Elements
3
Sites
20
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.72
ų
Cell a
7.2607
Å
Cell b
7.2607
Å
Cell c
4.1299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThB8
Pr
2.00 · 10.0%
Th
2.00 · 10.0%
B
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5846
eV/atom
Corrected total energy
-142.9445
eV
Raw total energy
-142.9445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
2.7233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_15_spg65

Decomposition

PrThB8

Computed at

2024-08-25 12:04:01.057574

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: agm024371018).

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 agm024371018
data_agm024371018
_cell_length_a     7.26073
_cell_length_b     7.26073
_cell_length_c     4.12987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.12952
_cell_volume       217.71921
_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 0.68285 0.31715 0.00000 1.00000
  Pr2 Pr 0.31715 0.68285 0.00000 1.00000
  Th1 Th 0.18552 0.18552 0.00000 1.00000
  Th2 Th 0.81448 0.81448 0.00000 1.00000
  B1 B 0.00000 0.50000 0.79667 1.00000
  B2 B 0.50000 0.00000 0.79667 1.00000
  B3 B 0.00000 0.50000 0.20333 1.00000
  B4 B 0.50000 0.00000 0.20333 1.00000
  B5 B 0.82542 0.53946 0.50000 1.00000
  B6 B 0.17458 0.46054 0.50000 1.00000
  B7 B 0.32532 0.96167 0.50000 1.00000
  B8 B 0.67468 0.03833 0.50000 1.00000
  B9 B 0.03833 0.67468 0.50000 1.00000
  B10 B 0.96167 0.32532 0.50000 1.00000
  B11 B 0.46054 0.17458 0.50000 1.00000
  B12 B 0.53946 0.82542 0.50000 1.00000
  B13 B 0.91187 0.08813 0.50000 1.00000
  B14 B 0.08813 0.91187 0.50000 1.00000
  B15 B 0.41029 0.41029 0.50000 1.00000
  B16 B 0.58971 0.58971 0.50000 1.00000
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