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BaEu2Mn2O7

Alexandria ALEX

Alex-ID: agm005282549 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaEu2Mn2O7
Alex-ID
agm005282549
Elements
4
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
316.20
ų
Cell a
10.3574
Å
Cell b
10.3574
Å
Cell c
5.6184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEu2Mn2O7
Ba
2.00 · 8.3%
Eu
4.00 · 16.7%
Mn
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7098
eV/atom
Corrected total energy
-216.0706
eV
Raw total energy
-199.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
45.0316
Total magnetisation
-11.4217
μB

Additional Information

Prototype ID

AB2C2D7_105_spg12

Decomposition

BaEu2Mn2O7

Computed at

2023-05-10 02:34:57.673526

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: agm005282549).

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 agm005282549
data_agm005282549
_cell_length_a     10.35739
_cell_length_b     10.35739
_cell_length_c     5.61840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.35755
_cell_volume       316.19567
_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 0.74817 0.74817 0.25000 1.00000
  Ba2 Ba 0.25183 0.25183 0.75000 1.00000
  Eu1 Eu 0.08157 0.44715 0.75000 1.00000
  Eu2 Eu 0.44715 0.08157 0.75000 1.00000
  Eu3 Eu 0.55285 0.91843 0.25000 1.00000
  Eu4 Eu 0.91843 0.55285 0.25000 1.00000
  Mn1 Mn 0.85275 0.64976 0.75000 1.00000
  Mn2 Mn 0.14725 0.35024 0.25000 1.00000
  Mn3 Mn 0.35024 0.14725 0.25000 1.00000
  Mn4 Mn 0.64976 0.85275 0.75000 1.00000
  O1 O 0.60251 0.39749 0.50000 1.00000
  O2 O 0.39749 0.60251 0.00000 1.00000
  O3 O 0.51709 0.91985 0.75000 1.00000
  O4 O 0.48291 0.08015 0.25000 1.00000
  O5 O 0.88927 0.11073 0.00000 1.00000
  O6 O 0.11073 0.88927 0.50000 1.00000
  O7 O 0.76492 0.76492 0.75000 1.00000
  O8 O 0.60251 0.39749 0.00000 1.00000
  O9 O 0.08015 0.48291 0.25000 1.00000
  O10 O 0.11073 0.88927 0.00000 1.00000
  O11 O 0.39749 0.60251 0.50000 1.00000
  O12 O 0.88927 0.11073 0.50000 1.00000
  O13 O 0.91985 0.51709 0.75000 1.00000
  O14 O 0.23508 0.23508 0.25000 1.00000
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