Navigation

HEAS Data Platform · Materials Science Database

Ba2ZnCu(P2O7)2

Alexandria ALEX

Alex-ID: agm011228985 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2ZnCu(P2O7)2
Alex-ID
agm011228985
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.15
ų
Cell a
5.3162
Å
Cell b
7.6297
Å
Cell c
7.6857
Å
α angle
102.97
°
β angle
92.04
°
γ angle
94.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnCu(P2O7)2
Ba
2.00 · 9.1%
Zn
1.00 · 4.5%
Cu
1.00 · 4.5%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.7354
eV/atom
Corrected total energy
-160.5178
eV
Raw total energy
-150.6858
eV

Electronic Structure

Indirect band gap
0.5915
eV
Direct band gap
0.6457
eV
DOS at Fermi level
-0.1205
Total magnetisation
1.0377
μB

Additional Information

Prototype ID

ABC2D4E14_6_spg1

Decomposition

BaZnP2O7 BaCuP2O7

Computed at

2024-08-25 00:03:59.870986

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: agm011228985).

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 agm011228985
data_agm011228985
_cell_length_a     5.31617
_cell_length_b     7.62969
_cell_length_c     7.68570
_cell_angle_alpha  102.96688
_cell_angle_beta   92.04225
_cell_angle_gamma  94.98789
_cell_volume       302.14921
_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
  Ba1 Ba 0.19173 0.77669 0.93241 1.00000
  Ba2 Ba 0.80415 0.21881 0.06503 1.00000
  Zn1 Zn 0.18392 0.61759 0.40524 1.00000
  Cu1 Cu 0.81765 0.36135 0.59871 1.00000
  P1 P 0.68958 0.73116 0.21822 1.00000
  P2 P 0.30954 0.26580 0.77855 1.00000
  P3 P 0.71080 0.80769 0.60409 1.00000
  P4 P 0.29172 0.19728 0.39892 1.00000
  O1 O 0.70077 0.84681 0.08011 1.00000
  O2 O 0.29899 0.15462 0.91946 1.00000
  O3 O 0.43019 0.62111 0.20689 1.00000
  O4 O 0.57046 0.37458 0.78659 1.00000
  O5 O 0.72690 0.86960 0.41402 1.00000
  O6 O 0.26980 0.12751 0.58274 1.00000
  O7 O 0.56710 0.27942 0.39549 1.00000
  O8 O 0.43550 0.72804 0.61142 1.00000
  O9 O 0.10292 0.34810 0.41644 1.00000
  O10 O 0.89902 0.66107 0.59448 1.00000
  O11 O 0.90995 0.60947 0.20242 1.00000
  O12 O 0.08949 0.38887 0.79343 1.00000
  O13 O 0.79064 0.97188 0.75106 1.00000
  O14 O 0.20918 0.04258 0.24426 1.00000
Get direct link