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CaCdP2O7

Alexandria ALEX

Alex-ID: agm021697296 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaCdP2O7
Alex-ID
agm021697296
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.25
ų
Cell a
5.6777
Å
Cell b
6.9243
Å
Cell c
7.2232
Å
α angle
101.23
°
β angle
89.15
°
γ angle
97.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdP2O7
Ca
2.00 · 9.1%
Cd
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.7696
eV/atom
Corrected total energy
-157.8369
eV
Raw total energy
-148.0048
eV

Electronic Structure

Indirect band gap
3.5268
eV
Direct band gap
3.5742
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_40_spg2

Decomposition

CaCdP2O7

Computed at

2024-10-01 15:12:02.552220

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: agm021697296).

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 agm021697296
data_agm021697296
_cell_length_a     5.67766
_cell_length_b     6.92428
_cell_length_c     7.22317
_cell_angle_alpha  101.23006
_cell_angle_beta   89.14539
_cell_angle_gamma  97.31985
_cell_volume       276.24813
_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 0.68254 0.27506 0.94682 1.00000
  Ca2 Ca 0.31746 0.72494 0.05318 1.00000
  Cd1 Cd 0.30542 0.83471 0.59736 1.00000
  Cd2 Cd 0.69458 0.16529 0.40264 1.00000
  P1 P 0.80068 0.76740 0.81413 1.00000
  P2 P 0.19932 0.23260 0.18587 1.00000
  P3 P 0.79193 0.66937 0.38353 1.00000
  P4 P 0.20807 0.33063 0.61647 1.00000
  O1 O 0.95559 0.23659 0.65338 1.00000
  O2 O 0.04441 0.76341 0.34662 1.00000
  O3 O 0.72686 0.61922 0.94136 1.00000
  O4 O 0.27314 0.38078 0.05864 1.00000
  O5 O 0.78360 0.63648 0.60004 1.00000
  O6 O 0.21640 0.36352 0.39996 1.00000
  O7 O 0.61792 0.91669 0.82423 1.00000
  O8 O 0.38208 0.08331 0.17577 1.00000
  O9 O 0.60163 0.80981 0.36628 1.00000
  O10 O 0.39837 0.19019 0.63372 1.00000
  O11 O 0.27756 0.53964 0.72650 1.00000
  O12 O 0.72244 0.46036 0.27350 1.00000
  O13 O 0.05817 0.86431 0.84574 1.00000
  O14 O 0.94183 0.13569 0.15426 1.00000
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