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Pr3(Co4B3)2

Alexandria ALEX

Alex-ID: agm008197801 · Space group: Fmmm (#69)

Basic Information

Formula
Pr3(Co4B3)2
Alex-ID
agm008197801
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
200.78
ų
Cell a
9.6451
Å
Cell b
8.8569
Å
Cell c
5.2745
Å
α angle
81.86
°
β angle
65.37
°
γ angle
32.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Co4B3)2
Pr
3.00 · 17.6%
Co
8.00 · 47.1%
B
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-117.7539
eV
Raw total energy
-117.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.1911
Total magnetisation
0.0383
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

Pr(CoB)2 Co

Computed at

2024-09-13 11:17:25.843063

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: agm008197801).

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 agm008197801
data_agm008197801
_cell_length_a     9.64507
_cell_length_b     8.85687
_cell_length_c     5.27447
_cell_angle_alpha  81.85523
_cell_angle_beta   65.36984
_cell_angle_gamma  32.77493
_cell_volume       200.78440
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.18082 0.18082 0.81918 1.00000
  Pr3 Pr 0.81918 0.81918 0.18082 1.00000
  Co1 Co 0.41491 0.41491 0.58509 1.00000
  Co2 Co 0.58657 0.58657 0.91343 1.00000
  Co3 Co 0.08657 0.08657 0.41343 1.00000
  Co4 Co 0.91343 0.91343 0.58657 1.00000
  Co5 Co 0.58509 0.58509 0.41491 1.00000
  Co6 Co 0.25000 0.25000 0.25000 1.00000
  Co7 Co 0.41343 0.41343 0.08657 1.00000
  Co8 Co 0.75000 0.75000 0.75000 1.00000
  B1 B 0.83491 0.50349 0.49651 1.00000
  B2 B 0.16509 0.49651 0.50349 1.00000
  B3 B 0.49651 0.16509 0.83491 1.00000
  B4 B 0.66811 0.33189 0.66811 1.00000
  B5 B 0.50349 0.83491 0.16509 1.00000
  B6 B 0.33189 0.66811 0.33189 1.00000
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