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YErMn2O7

Alexandria ALEX

Alex-ID: agm022199768 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
YErMn2O7
Alex-ID
agm022199768
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
251.40
ų
Cell a
7.0844
Å
Cell b
7.0844
Å
Cell c
7.0844
Å
α angle
120.04
°
β angle
119.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErMn2O7
Y
2.00 · 9.1%
Er
2.00 · 9.1%
Mn
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-2.8884
eV/atom
Corrected total energy
-191.6908
eV
Raw total energy
-175.1353
eV

Electronic Structure

Indirect band gap
0.8973
eV
Direct band gap
0.9975
eV
DOS at Fermi level
-0.0351
Total magnetisation
11.9380
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Er2Mn2O7 Y2Mn2O7

Computed at

2025-01-06 19:34:23

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: agm022199768).

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 agm022199768
data_agm022199768
_cell_length_a     7.08437
_cell_length_b     7.08437
_cell_length_c     7.08437
_cell_angle_alpha  120.03807
_cell_angle_beta   119.96871
_cell_angle_gamma  89.99414
_cell_volume       251.40009
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  O1 O 0.58100 0.83100 0.75000 1.00000
  O2 O 0.16951 0.41951 0.75000 1.00000
  O3 O 0.16931 0.41765 0.33837 1.00000
  O4 O 0.57928 0.83094 0.16163 1.00000
  O5 O 0.16931 0.83094 0.75165 1.00000
  O6 O 0.57928 0.41765 0.74835 1.00000
  O7 O 0.41900 0.16900 0.25000 1.00000
  O8 O 0.83049 0.58049 0.25000 1.00000
  O9 O 0.83069 0.58235 0.66163 1.00000
  O10 O 0.42072 0.16906 0.83837 1.00000
  O11 O 0.83069 0.16906 0.24835 1.00000
  O12 O 0.42072 0.58235 0.25165 1.00000
  O13 O 0.87273 0.12273 0.75000 1.00000
  O14 O 0.12727 0.87727 0.25000 1.00000
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