SrCa3(CuP)8

Alexandria ALEX

Alex-ID: agm020990763 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

SrCa3(CuP)8

Alex-ID

agm020990763

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

327.95

Å³

Cell a

3.9792

Cell b

3.9792

Cell c

20.7110

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCa3(CuP)8

1.00 · 5.0%

3.00 · 15.0%

8.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5515

eV/atom

Corrected total energy

-95.2841

Raw total energy

-95.2841

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0257

DOS at Fermi level

5.0222

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

SrCa3(CuP)8

Computed at

2025-02-03 00:41:34

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: agm020990763).

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 agm020990763
data_agm020990763
_cell_length_a     3.97924
_cell_length_b     3.97924
_cell_length_c     20.71105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.94679
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.25712 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.74288 1.00000
  Cu1 Cu 0.50000 0.00000 0.14121 1.00000
  Cu2 Cu 0.00000 0.50000 0.37961 1.00000
  Cu3 Cu 0.50000 0.00000 0.62039 1.00000
  Cu4 Cu 0.00000 0.50000 0.85879 1.00000
  Cu5 Cu 0.00000 0.50000 0.14121 1.00000
  Cu6 Cu 0.50000 0.00000 0.37961 1.00000
  Cu7 Cu 0.00000 0.50000 0.62039 1.00000
  Cu8 Cu 0.50000 0.00000 0.85879 1.00000
  P1 P 0.00000 0.00000 0.08085 1.00000
  P2 P 0.50000 0.50000 0.31634 1.00000
  P3 P 0.00000 0.00000 0.55615 1.00000
  P4 P 0.50000 0.50000 0.79187 1.00000
  P5 P 0.50000 0.50000 0.20813 1.00000
  P6 P 0.00000 0.00000 0.44385 1.00000
  P7 P 0.50000 0.50000 0.68366 1.00000
  P8 P 0.00000 0.00000 0.91915 1.00000

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