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SrErMnAsO7

Alexandria ALEX

Alex-ID: agm011361482 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SrErMnAsO7
Alex-ID
agm011361482
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
260.95
ų
Cell a
7.1689
Å
Cell b
7.1689
Å
Cell c
7.1689
Å
α angle
120.42
°
β angle
119.35
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrErMnAsO7
Sr
2.00 · 9.1%
Er
2.00 · 9.1%
Mn
2.00 · 9.1%
As
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-2.5931
eV/atom
Corrected total energy
-166.6058
eV
Raw total energy
-153.4121
eV

Electronic Structure

Indirect band gap
0.5918
eV
Direct band gap
0.6289
eV
DOS at Fermi level
-0.2169
Total magnetisation
5.9531
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Sr19Mn2(AsO4)14 ErMn2O5 Er2Mn2O7 ErAsO4 Sr5As3O14

Computed at

2024-05-31 23:03:06.853329

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: agm011361482).

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 agm011361482
data_agm011361482
_cell_length_a     7.16890
_cell_length_b     7.16890
_cell_length_c     7.16890
_cell_angle_alpha  120.42121
_cell_angle_beta   119.34657
_cell_angle_gamma  90.20374
_cell_volume       260.94733
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  O1 O 0.64550 0.89550 0.75000 1.00000
  O2 O 0.35450 0.10450 0.25000 1.00000
  O3 O 0.06934 0.81934 0.25000 1.00000
  O4 O 0.68125 0.43125 0.25000 1.00000
  O5 O 0.68679 0.41671 0.85412 1.00000
  O6 O 0.06260 0.83268 0.64588 1.00000
  O7 O 0.06260 0.41671 0.22992 1.00000
  O8 O 0.68679 0.83268 0.27008 1.00000
  O9 O 0.93066 0.18066 0.75000 1.00000
  O10 O 0.31875 0.56875 0.75000 1.00000
  O11 O 0.31321 0.58329 0.14588 1.00000
  O12 O 0.93740 0.16732 0.35412 1.00000
  O13 O 0.93740 0.58329 0.77008 1.00000
  O14 O 0.31321 0.16732 0.72992 1.00000
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