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BaMnV(As2O7)2

Alexandria ALEX

Alex-ID: agm011036732 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaMnV(As2O7)2
Alex-ID
agm011036732
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
329.76
ų
Cell a
5.0669
Å
Cell b
7.4251
Å
Cell c
9.0802
Å
α angle
83.54
°
β angle
86.02
°
γ angle
76.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnV(As2O7)2
Ba
1.00 · 4.8%
Mn
1.00 · 4.8%
V
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-2.0227
eV/atom
Corrected total energy
-150.7002
eV
Raw total energy
-137.5053
eV

Electronic Structure

Indirect band gap
1.2142
eV
Direct band gap
1.2982
eV
DOS at Fermi level
-0.0022
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Ba(AsO3)2 VO2 Mn(AsO3)2

Computed at

2024-04-23 10:02:54.334512

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: agm011036732).

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 agm011036732
data_agm011036732
_cell_length_a     5.06692
_cell_length_b     7.42509
_cell_length_c     9.08015
_cell_angle_alpha  83.53910
_cell_angle_beta   86.01720
_cell_angle_gamma  76.51549
_cell_volume       329.75944
_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 0.19345 0.25629 0.97195 1.00000
  Mn1 Mn 0.77701 0.78594 0.02697 1.00000
  V1 V 0.19918 0.25007 0.49989 1.00000
  As1 As 0.34382 0.55502 0.22814 1.00000
  As2 As 0.28029 0.84516 0.75069 1.00000
  As3 As 0.75942 0.14793 0.27782 1.00000
  As4 As 0.60188 0.44198 0.68099 1.00000
  O1 O 0.07004 0.18792 0.31453 1.00000
  O2 O 0.16000 0.03194 0.62137 1.00000
  O3 O 0.08119 0.56208 0.11968 1.00000
  O4 O 0.27565 0.48190 0.41047 1.00000
  O5 O 0.32995 0.33750 0.67740 1.00000
  O6 O 0.56795 0.10097 0.43207 1.00000
  O7 O 0.58306 0.35164 0.16683 1.00000
  O8 O 0.50154 0.68825 0.63566 1.00000
  O9 O 0.45155 0.91920 0.87875 1.00000
  O10 O 0.49002 0.73647 0.20097 1.00000
  O11 O 0.69944 0.39157 0.85752 1.00000
  O12 O 0.82823 0.38145 0.53749 1.00000
  O13 O 0.83308 0.01291 0.13437 1.00000
  O14 O 0.02887 0.74691 0.82635 1.00000
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