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Cr2Hg(P2O7)2

Alexandria ALEX

Alex-ID: agm020046940 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cr2Hg(P2O7)2
Alex-ID
agm020046940
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.24
ų
Cell a
4.9011
Å
Cell b
6.9238
Å
Cell c
8.1292
Å
α angle
91.86
°
β angle
93.56
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Hg(P2O7)2
Cr
2.00 · 9.5%
Hg
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4496
eV/atom
Corrected total energy
-162.1038
eV
Raw total energy
-148.2458
eV

Electronic Structure

Indirect band gap
1.7546
eV
Direct band gap
1.9620
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9998
μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

Cr2Hg(P2O7)2

Computed at

2024-12-22 17:29:08

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: agm020046940).

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 agm020046940
data_agm020046940
_cell_length_a     4.90107
_cell_length_b     6.92378
_cell_length_c     8.12918
_cell_angle_alpha  91.85933
_cell_angle_beta   93.56113
_cell_angle_gamma  105.28744
_cell_volume       265.23879
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.01657 0.63362 0.25519 1.00000
  P2 P 0.98343 0.36638 0.74481 1.00000
  P3 P 0.61553 0.23791 0.19544 1.00000
  P4 P 0.38447 0.76209 0.80456 1.00000
  O1 O 0.78341 0.46489 0.14939 1.00000
  O2 O 0.21659 0.53511 0.85061 1.00000
  O3 O 0.53776 0.25463 0.37661 1.00000
  O4 O 0.46224 0.74537 0.62339 1.00000
  O5 O 0.25345 0.54710 0.31584 1.00000
  O6 O 0.74655 0.45290 0.68416 1.00000
  O7 O 0.84973 0.69239 0.40480 1.00000
  O8 O 0.17538 0.89323 0.80701 1.00000
  O9 O 0.82462 0.10677 0.19299 1.00000
  O10 O 0.88588 0.18693 0.84628 1.00000
  O11 O 0.11412 0.81307 0.15372 1.00000
  O12 O 0.62758 0.81097 0.93470 1.00000
  O13 O 0.37242 0.18903 0.06530 1.00000
  O14 O 0.15027 0.30761 0.59520 1.00000
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