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Sr2Co4As3P

Alexandria ALEX

Alex-ID: agm036331358 · Space group: Amm2 (#38)

Basic Information

Formula
Sr2Co4As3P
Alex-ID
agm036331358
Elements
4
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
179.67
ų
Cell a
6.4417
Å
Cell b
6.4417
Å
Cell c
5.5468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Co4As3P
Sr
2.00 · 20.0%
Co
4.00 · 40.0%
As
3.00 · 30.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.6614
eV/atom
Corrected total energy
-57.8462
eV
Raw total energy
-57.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.7323
Total magnetisation
2.0419
μB

Additional Information

Prototype ID

AB2C3D4_9_spg21

Decomposition

Sr(CoAs)2 SrAs Co2P

Computed at

2024-10-26 00:00:45.685690

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: agm036331358).

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 agm036331358
data_agm036331358
_cell_length_a     6.44169
_cell_length_b     6.44169
_cell_length_c     5.54679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.68480
_cell_volume       179.66689
_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 0.50040 0.49960 0.50000 1.00000
  Sr2 Sr 0.00080 0.99920 0.00000 1.00000
  Co1 Co 0.49109 0.00066 0.25502 1.00000
  Co2 Co 0.99934 0.50891 0.74498 1.00000
  Co3 Co 0.99934 0.50891 0.25502 1.00000
  Co4 Co 0.49109 0.00066 0.74498 1.00000
  As1 As 0.64173 0.35827 0.00000 1.00000
  As2 As 0.35289 0.64711 0.00000 1.00000
  As3 As 0.85493 0.14507 0.50000 1.00000
  P1 P 0.15430 0.84570 0.50000 1.00000
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