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SrCrNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011028443 · Space group: P1 (#1)

Basic Information

Formula
SrCrNi(P2O7)2
Alex-ID
agm011028443
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.34
ų
Cell a
4.9150
Å
Cell b
7.2719
Å
Cell c
8.0284
Å
α angle
89.07
°
β angle
89.46
°
γ angle
74.40
°

Composition

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

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-2.5372
eV/atom
Corrected total energy
-161.4327
eV
Raw total energy
-147.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
8.9619
Total magnetisation
3.9114
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

SrCr2(P2O7)2 SrNi3(P2O7)2 SrNiP2O7 Cr(PO3)3 SrO12

Computed at

2024-04-14 07:14:35

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: agm011028443).

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 agm011028443
data_agm011028443
_cell_length_a     4.91497
_cell_length_b     7.27187
_cell_length_c     8.02841
_cell_angle_alpha  89.07452
_cell_angle_beta   89.46384
_cell_angle_gamma  74.40330
_cell_volume       276.33789
_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 0.16522 0.24036 0.45834 1.00000
  Cr1 Cr 0.77210 0.73457 0.50614 1.00000
  Ni1 Ni 0.21768 0.26125 0.00250 1.00000
  P1 P 0.60525 0.49039 0.19818 1.00000
  P2 P 0.75914 0.11943 0.76219 1.00000
  P3 P 0.23048 0.86509 0.26039 1.00000
  P4 P 0.38317 0.51764 0.71204 1.00000
  O1 O 0.96520 0.80650 0.31016 1.00000
  O2 O 0.80663 0.96206 0.63098 1.00000
  O3 O 0.83234 0.43019 0.06866 1.00000
  O4 O 0.73410 0.50861 0.37341 1.00000
  O5 O 0.57810 0.64781 0.69506 1.00000
  O6 O 0.40386 0.88570 0.41827 1.00000
  O7 O 0.42689 0.70574 0.14663 1.00000
  O8 O 0.55692 0.30135 0.64861 1.00000
  O9 O 0.59677 0.09250 0.91633 1.00000
  O10 O 0.40545 0.36220 0.21786 1.00000
  O11 O 0.28358 0.49689 0.88697 1.00000
  O12 O 0.14364 0.56218 0.58124 1.00000
  O13 O 0.15370 0.05676 0.17075 1.00000
  O14 O 0.03527 0.17486 0.78518 1.00000
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