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Ca(PrB8)3

Alexandria ALEX

Alex-ID: agm022388643 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca(PrB8)3
Alex-ID
agm022388643
Elements
3
Sites
28
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.91
ų
Cell a
7.1912
Å
Cell b
7.1912
Å
Cell c
5.8472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrB8)3
Ca
1.00 · 3.6%
Pr
3.00 · 10.7%
B
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.4655
eV/atom
Corrected total energy
-189.6454
eV
Raw total energy
-189.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C24_3_spg65

Decomposition

Ca(PrB8)3

Computed at

2024-12-25 17:42:33

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: agm022388643).

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 agm022388643
data_agm022388643
_cell_length_a     7.19117
_cell_length_b     7.19117
_cell_length_c     5.84721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.57169
_cell_volume       284.90609
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.24645 0.75355 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.75355 0.24645 0.50000 1.00000
  B1 B 0.67490 0.82411 0.65057 1.00000
  B2 B 0.42564 0.07546 0.15004 1.00000
  B3 B 0.17589 0.32510 0.65057 1.00000
  B4 B 0.92454 0.57436 0.15004 1.00000
  B5 B 0.67490 0.82411 0.34943 1.00000
  B6 B 0.42564 0.07546 0.84996 1.00000
  B7 B 0.17589 0.32510 0.34943 1.00000
  B8 B 0.92454 0.57436 0.84996 1.00000
  B9 B 0.89971 0.89971 0.50000 1.00000
  B10 B 0.64990 0.14965 0.00000 1.00000
  B11 B 0.39984 0.39984 0.50000 1.00000
  B12 B 0.14965 0.64990 0.00000 1.00000
  B13 B 0.82411 0.67490 0.65057 1.00000
  B14 B 0.57436 0.92454 0.15004 1.00000
  B15 B 0.32510 0.17589 0.65057 1.00000
  B16 B 0.07546 0.42564 0.15004 1.00000
  B17 B 0.60016 0.60016 0.50000 1.00000
  B18 B 0.35010 0.85035 0.00000 1.00000
  B19 B 0.10029 0.10029 0.50000 1.00000
  B20 B 0.85035 0.35010 0.00000 1.00000
  B21 B 0.82411 0.67490 0.34943 1.00000
  B22 B 0.57436 0.92454 0.84996 1.00000
  B23 B 0.32510 0.17589 0.34943 1.00000
  B24 B 0.07546 0.42564 0.84996 1.00000
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