Ca3Pr(FeP)8

Alexandria ALEX

Alex-ID: agm021024792 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Ca3Pr(FeP)8

Alex-ID

agm021024792

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

294.19

Å³

Cell a

3.8289

Cell b

3.8289

Cell c

20.0674

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3Pr(FeP)8

3.00 · 15.0%

1.00 · 5.0%

8.00 · 40.0%

Energy & Stability

Energy above hull

0.0023

eV/atom

Formation energy

-0.8707

eV/atom

Corrected total energy

-139.1850

Raw total energy

-139.1850

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.6151

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Ca(FeP)2 CaPr3(FeP)8

Computed at

2024-10-26 00:26:42.612075

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: agm021024792).

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 agm021024792
data_agm021024792
_cell_length_a     3.82887
_cell_length_b     3.82887
_cell_length_c     20.06745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.19436
_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 0.25357 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.74643 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.13036 1.00000
  Fe2 Fe 0.50000 0.00000 0.37635 1.00000
  Fe3 Fe 0.00000 0.50000 0.62365 1.00000
  Fe4 Fe 0.50000 0.00000 0.86964 1.00000
  Fe5 Fe 0.50000 0.00000 0.13036 1.00000
  Fe6 Fe 0.00000 0.50000 0.37635 1.00000
  Fe7 Fe 0.50000 0.00000 0.62365 1.00000
  Fe8 Fe 0.00000 0.50000 0.86964 1.00000
  P1 P 0.50000 0.50000 0.07662 1.00000
  P2 P 0.00000 0.00000 0.32213 1.00000
  P3 P 0.50000 0.50000 0.56957 1.00000
  P4 P 0.00000 0.00000 0.81461 1.00000
  P5 P 0.00000 0.00000 0.18539 1.00000
  P6 P 0.50000 0.50000 0.43043 1.00000
  P7 P 0.00000 0.00000 0.67787 1.00000
  P8 P 0.50000 0.50000 0.92338 1.00000

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