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BaMnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011024981 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaMnFe(P2O7)2
Alex-ID
agm011024981
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
291.11
ų
Cell a
5.0027
Å
Cell b
7.2642
Å
Cell c
8.2985
Å
α angle
86.87
°
β angle
87.15
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnFe(P2O7)2
Ba
1.00 · 4.8%
Mn
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-2.6479
eV/atom
Corrected total energy
-166.2159
eV
Raw total energy
-151.9700
eV

Electronic Structure

Indirect band gap
1.3989
eV
Direct band gap
1.4326
eV
DOS at Fermi level
-0.0004
Total magnetisation
8.9420
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

BaFe2(P2O7)2 BaMn2(P2O7)2

Computed at

2024-04-14 07:32:11

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: agm011024981).

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 agm011024981
data_agm011024981
_cell_length_a     5.00269
_cell_length_b     7.26423
_cell_length_c     8.29846
_cell_angle_alpha  86.86661
_cell_angle_beta   87.15436
_cell_angle_gamma  75.33179
_cell_volume       291.10649
_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 0.14319 0.22946 0.46753 1.00000
  Mn1 Mn 0.21497 0.25932 0.00524 1.00000
  Fe1 Fe 0.77523 0.74126 0.50672 1.00000
  P1 P 0.62505 0.48709 0.20358 1.00000
  P2 P 0.72865 0.12654 0.76164 1.00000
  P3 P 0.27184 0.85907 0.25003 1.00000
  P4 P 0.36340 0.52080 0.71348 1.00000
  O1 O 0.02603 0.79494 0.32528 1.00000
  O2 O 0.78119 0.97537 0.63321 1.00000
  O3 O 0.86517 0.42491 0.08278 1.00000
  O4 O 0.72445 0.51504 0.37272 1.00000
  O5 O 0.53905 0.66217 0.68671 1.00000
  O6 O 0.45748 0.89651 0.38246 1.00000
  O7 O 0.45697 0.69952 0.13789 1.00000
  O8 O 0.54414 0.31096 0.65209 1.00000
  O9 O 0.54598 0.09432 0.90822 1.00000
  O10 O 0.42846 0.35664 0.21672 1.00000
  O11 O 0.29026 0.48401 0.89125 1.00000
  O12 O 0.11421 0.56053 0.60459 1.00000
  O13 O 0.16561 0.04526 0.15013 1.00000
  O14 O 0.99418 0.17835 0.79762 1.00000
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