Pr2Co7P4

Alexandria ALEX

Alex-ID: agm024690775 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

Pr2Co7P4

Alex-ID

agm024690775

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

359.73

Å³

Cell a

3.6833

Cell b

9.1938

Cell c

10.6229

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr2Co7P4

4.00 · 15.4%

14.00 · 53.8%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-0.7603

eV/atom

Corrected total energy

-181.9146

Raw total energy

-181.9146

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0062

DOS at Fermi level

21.2886

Total magnetisation

1.3884

μB

Additional Information

Prototype ID

A2B4C7_9_spg31

Decomposition

PrCo5P3 Co PrP

Computed at

2024-11-30 11:20:11.109525

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: agm024690775).

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 agm024690775
data_agm024690775
_cell_length_a     3.68331
_cell_length_b     9.19383
_cell_length_c     10.62288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.72976
_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 0.42702 0.52352 1.00000
  Pr2 Pr 0.50000 0.57298 0.02352 1.00000
  Pr3 Pr 0.00000 0.06322 0.73504 1.00000
  Pr4 Pr 0.50000 0.93678 0.23504 1.00000
  Co1 Co 0.00000 0.76759 0.41357 1.00000
  Co2 Co 0.50000 0.23241 0.91357 1.00000
  Co3 Co 0.00000 0.74722 0.63887 1.00000
  Co4 Co 0.50000 0.25278 0.13887 1.00000
  Co5 Co 0.00000 0.83068 0.97698 1.00000
  Co6 Co 0.50000 0.16932 0.47698 1.00000
  Co7 Co 0.00000 0.42995 0.21705 1.00000
  Co8 Co 0.50000 0.57005 0.71705 1.00000
  Co9 Co 0.00000 0.41111 0.82635 1.00000
  Co10 Co 0.50000 0.58889 0.32635 1.00000
  Co11 Co 0.00000 0.18488 0.30409 1.00000
  Co12 Co 0.50000 0.81512 0.80409 1.00000
  Co13 Co 0.00000 0.08988 0.03987 1.00000
  Co14 Co 0.50000 0.91012 0.53987 1.00000
  P1 P 0.00000 0.67130 0.22498 1.00000
  P2 P 0.50000 0.32870 0.72498 1.00000
  P3 P 0.00000 0.01950 0.45611 1.00000
  P4 P 0.50000 0.98050 0.95611 1.00000
  P5 P 0.00000 0.32148 0.02404 1.00000
  P6 P 0.50000 0.67852 0.52404 1.00000
  P7 P 0.00000 0.66235 0.82433 1.00000
  P8 P 0.50000 0.33765 0.32433 1.00000

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