Pr9(CoBr7)2

Alexandria ALEX

Alex-ID: agm005583496 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Pr9(CoBr7)2

Alex-ID

agm005583496

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

818.77

Å³

Cell a

8.8508

Cell b

8.8508

Cell c

12.0688

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr9(CoBr7)2

9.00 · 36.0%

2.00 · 8.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.1747

eV/atom

Formation energy

-1.3193

eV/atom

Corrected total energy

-113.7060

Raw total energy

-113.7060

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.5372

Total magnetisation

5.1679

μB

Additional Information

Prototype ID

A2B9C14_0_spg147

Decomposition

Pr10Co2Br15 Pr6CoBr10 Pr2Co2Br

Computed at

2023-06-08 22:49:43.380690

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: agm005583496).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005583496
data_agm005583496
_cell_length_a     8.85085
_cell_length_b     8.85084
_cell_length_c     12.06876
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99996
_cell_volume       818.77153
_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 0.28896 0.90667 0.33668 1.00000
  Pr2 Pr 0.09333 0.38229 0.33668 1.00000
  Pr3 Pr 0.33333 0.66667 0.05227 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.38229 0.28896 0.66332 1.00000
  Pr6 Pr 0.61771 0.71104 0.33668 1.00000
  Pr7 Pr 0.66667 0.33333 0.94773 1.00000
  Pr8 Pr 0.90667 0.61771 0.66332 1.00000
  Pr9 Pr 0.71104 0.09333 0.66332 1.00000
  Co1 Co 0.33333 0.66667 0.26040 1.00000
  Co2 Co 0.66667 0.33333 0.73960 1.00000
  Br1 Br 0.04264 0.68671 0.91055 1.00000
  Br2 Br 0.31583 0.91849 0.59624 1.00000
  Br3 Br 0.08151 0.39734 0.59624 1.00000
  Br4 Br 0.00000 0.00000 0.25507 1.00000
  Br5 Br 1.00000 1.00000 0.74493 1.00000
  Br6 Br 0.31329 0.35593 0.91055 1.00000
  Br7 Br 0.64407 0.95736 0.91055 1.00000
  Br8 Br 0.39734 0.31583 0.40376 1.00000
  Br9 Br 0.60266 0.68417 0.59624 1.00000
  Br10 Br 0.35593 0.04264 0.08945 1.00000
  Br11 Br 0.68671 0.64407 0.08945 1.00000
  Br12 Br 0.91849 0.60266 0.40376 1.00000
  Br13 Br 0.68417 0.08151 0.40376 1.00000
  Br14 Br 0.95736 0.31329 0.08945 1.00000

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