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BaCr2PO11

Alexandria ALEX

Alex-ID: agm005256745 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaCr2PO11
Alex-ID
agm005256745
Elements
4
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
521.92
ų
Cell a
7.5366
Å
Cell b
7.7261
Å
Cell c
9.7256
Å
α angle
92.59
°
β angle
104.98
°
γ angle
105.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr2PO11
Ba
2.00 · 6.7%
Cr
4.00 · 13.3%
P
2.00 · 6.7%
O
22.00 · 73.3%

Energy & Stability

Energy above hull
0.2718
eV/atom
Formation energy
-1.8332
eV/atom
Corrected total energy
-217.2338
eV
Raw total energy
-193.7314
eV

Electronic Structure

Indirect band gap
0.0742
eV
Direct band gap
0.0861
eV
DOS at Fermi level
9.1822
Total magnetisation
6.1020
μB

Additional Information

Prototype ID

ABC2D11_18_spg2

Decomposition

CrO2 BaO10 BaCrO4 BaCr2(P2O7)2

Computed at

2023-05-14 15:10:21.866688

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: agm005256745).

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 agm005256745
data_agm005256745
_cell_length_a     7.53658
_cell_length_b     7.72606
_cell_length_c     9.72557
_cell_angle_alpha  92.59224
_cell_angle_beta   104.97870
_cell_angle_gamma  105.93161
_cell_volume       521.91673
_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 0.27129 0.45569 0.12390 1.00000
  Ba2 Ba 0.72871 0.54431 0.87610 1.00000
  Cr1 Cr 0.23601 0.73490 0.76245 1.00000
  Cr2 Cr 0.76399 0.26510 0.23755 1.00000
  Cr3 Cr 0.09788 0.91901 0.26399 1.00000
  Cr4 Cr 0.90212 0.08099 0.73601 1.00000
  P1 P 0.33986 0.16923 0.78854 1.00000
  P2 P 0.66014 0.83077 0.21146 1.00000
  O1 O 0.06932 0.71001 0.60963 1.00000
  O2 O 0.93068 0.28999 0.39037 1.00000
  O3 O 0.13830 0.63325 0.88182 1.00000
  O4 O 0.86170 0.36675 0.11818 1.00000
  O5 O 0.39844 0.64763 0.73572 1.00000
  O6 O 0.60156 0.35237 0.26428 1.00000
  O7 O 0.34619 0.97240 0.82641 1.00000
  O8 O 0.65381 0.02760 0.17359 1.00000
  O9 O 0.48012 0.24711 0.70546 1.00000
  O10 O 0.51988 0.75289 0.29454 1.00000
  O11 O 0.37626 0.28902 0.92765 1.00000
  O12 O 0.62374 0.71098 0.07235 1.00000
  O13 O 0.12461 0.13541 0.68950 1.00000
  O14 O 0.87539 0.86459 0.31050 1.00000
  O15 O 0.09950 0.74498 0.16477 1.00000
  O16 O 0.90050 0.25502 0.83523 1.00000
  O17 O 0.11341 0.09541 0.16943 1.00000
  O18 O 0.88659 0.90459 0.83057 1.00000
  O19 O 0.27327 0.96735 0.41043 1.00000
  O20 O 0.72673 0.03265 0.58957 1.00000
  O21 O 0.19678 0.25125 0.38028 1.00000
  O22 O 0.80322 0.74875 0.61972 1.00000
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