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SrCrCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011030002 · Space group: P1 (#1)

Basic Information

Formula
SrCrCo(P2O7)2
Alex-ID
agm011030002
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
282.96
ų
Cell a
4.9491
Å
Cell b
7.2077
Å
Cell c
8.2720
Å
α angle
89.23
°
β angle
90.95
°
γ angle
106.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrCo(P2O7)2
Sr
1.00 · 4.8%
Cr
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-2.5948
eV/atom
Corrected total energy
-163.9825
eV
Raw total energy
-150.2635
eV

Electronic Structure

Indirect band gap
0.6686
eV
Direct band gap
0.7871
eV
DOS at Fermi level
-0.1681
Total magnetisation
6.9702
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

SrCoP2O7 SrCr2(P2O7)2 CoPO4 CoO8 Cr(PO3)3

Computed at

2024-04-08 19:33:50

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: agm011030002).

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 agm011030002
data_agm011030002
_cell_length_a     4.94908
_cell_length_b     7.20775
_cell_length_c     8.27200
_cell_angle_alpha  89.22815
_cell_angle_beta   90.95246
_cell_angle_gamma  106.44178
_cell_volume       282.95929
_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 0.34461 0.15550 0.12082 1.00000
  Cr1 Cr 0.78587 0.27499 0.50223 1.00000
  Co1 Co 0.21111 0.70301 0.98171 1.00000
  P1 P 0.62060 0.50082 0.80075 1.00000
  P2 P 0.74754 0.88466 0.23161 1.00000
  P3 P 0.23638 0.10356 0.72101 1.00000
  P4 P 0.37996 0.51567 0.32306 1.00000
  O1 O 0.96847 0.15534 0.67436 1.00000
  O2 O 0.82027 0.08615 0.30992 1.00000
  O3 O 0.84732 0.53487 0.93686 1.00000
  O4 O 0.73635 0.49263 0.63402 1.00000
  O5 O 0.57701 0.38288 0.33040 1.00000
  O6 O 0.42268 0.09368 0.57882 1.00000
  O7 O 0.42255 0.28295 0.84149 1.00000
  O8 O 0.56670 0.73331 0.36055 1.00000
  O9 O 0.55284 0.88739 0.08321 1.00000
  O10 O 0.43550 0.63717 0.81331 1.00000
  O11 O 0.27600 0.50331 0.14468 1.00000
  O12 O 0.15053 0.46558 0.44624 1.00000
  O13 O 0.17657 0.94030 0.84742 1.00000
  O14 O 0.01274 0.83305 0.18430 1.00000
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