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Ba2MnCr2HO9

Alexandria ALEX

Alex-ID: agm006325115 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2MnCr2HO9
Alex-ID
agm006325115
Elements
5
Sites
30
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
441.91
ų
Cell a
8.0399
Å
Cell b
6.4040
Å
Cell c
9.4107
Å
α angle
90.00
°
β angle
114.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MnCr2HO9
Ba
4.00 · 13.3%
Mn
2.00 · 6.7%
Cr
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-2.3102
eV/atom
Corrected total energy
-229.5576
eV
Raw total energy
-205.5027
eV

Electronic Structure

Indirect band gap
0.3634
eV
Direct band gap
0.3672
eV
DOS at Fermi level
0.4897
Total magnetisation
12.0065
μB

Additional Information

Prototype ID

ABC2D2E9_34_spg11

Decomposition

BaMnO3 BaCrO4 BaH8O5 MnCr2O4

Computed at

2025-03-11 08:12:11

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: agm006325115).

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 agm006325115
data_agm006325115
_cell_length_a     8.03994
_cell_length_b     6.40397
_cell_length_c     9.41071
_cell_angle_alpha  90.00000
_cell_angle_beta   114.21370
_cell_angle_gamma  90.00000
_cell_volume       441.90549
_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 0.81191 0.25000 0.40324 1.00000
  Ba2 Ba 0.18809 0.75000 0.59676 1.00000
  Ba3 Ba 0.25600 0.25000 0.25515 1.00000
  Ba4 Ba 0.74400 0.75000 0.74485 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.55259 0.75000 0.34413 1.00000
  Cr2 Cr 0.44741 0.25000 0.65587 1.00000
  Cr3 Cr 0.05564 0.25000 0.83103 1.00000
  Cr4 Cr 0.94436 0.75000 0.16897 1.00000
  H1 H 0.77150 0.25000 0.03484 1.00000
  H2 H 0.22850 0.75000 0.96516 1.00000
  O1 O 0.50858 0.51852 0.23457 1.00000
  O2 O 0.49142 0.01852 0.76543 1.00000
  O3 O 0.49142 0.48148 0.76543 1.00000
  O4 O 0.50858 0.98148 0.23457 1.00000
  O5 O 0.99732 0.46034 0.71652 1.00000
  O6 O 0.00268 0.96034 0.28348 1.00000
  O7 O 0.00268 0.53966 0.28348 1.00000
  O8 O 0.99732 0.03966 0.71652 1.00000
  O9 O 0.28344 0.25000 0.94682 1.00000
  O10 O 0.71656 0.75000 0.05318 1.00000
  O11 O 0.78059 0.75000 0.46552 1.00000
  O12 O 0.21941 0.25000 0.53448 1.00000
  O13 O 0.68445 0.25000 0.08348 1.00000
  O14 O 0.31555 0.75000 0.91652 1.00000
  O15 O 0.42642 0.75000 0.45207 1.00000
  O16 O 0.57358 0.25000 0.54793 1.00000
  O17 O 0.94944 0.25000 0.94877 1.00000
  O18 O 0.05056 0.75000 0.05123 1.00000
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