Navigation

HEAS Data Platform · Materials Science Database

NaEr3Mn(FeO4)3

Alexandria ALEX

Alex-ID: agm010469770 · Space group: P1 (#1)

Basic Information

Formula
NaEr3Mn(FeO4)3
Alex-ID
agm010469770
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.22
ų
Cell a
5.2972
Å
Cell b
5.5126
Å
Cell c
7.6101
Å
α angle
89.77
°
β angle
90.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr3Mn(FeO4)3
Na
1.00 · 5.0%
Er
3.00 · 15.0%
Mn
1.00 · 5.0%
Fe
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-2.6577
eV/atom
Corrected total energy
-162.2184
eV
Raw total energy
-143.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0683
eV
DOS at Fermi level
2.7560
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

ErFeO3 Er2Mn2O7 NaFeO2 Fe2O3 NaO4

Computed at

2024-05-30 23:13:10.413611

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: agm010469770).

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 agm010469770
data_agm010469770
_cell_length_a     5.29717
_cell_length_b     5.51264
_cell_length_c     7.61008
_cell_angle_alpha  89.77222
_cell_angle_beta   90.11043
_cell_angle_gamma  90.00183
_cell_volume       222.22270
_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
  Na1 Na 0.50961 0.54382 0.24924 1.00000
  Er1 Er 0.98271 0.06768 0.24916 1.00000
  Er2 Er 0.48009 0.43034 0.75221 1.00000
  Er3 Er 0.01291 0.93542 0.74951 1.00000
  Mn1 Mn 0.99581 0.50175 0.00182 1.00000
  Fe1 Fe 0.50151 0.99312 0.49596 1.00000
  Fe2 Fe 0.99840 0.50377 0.49315 1.00000
  Fe3 Fe 0.50059 0.98938 0.00600 1.00000
  O1 O 0.39217 0.97087 0.25090 1.00000
  O2 O 0.08809 0.46231 0.24274 1.00000
  O3 O 0.59896 0.03071 0.75108 1.00000
  O4 O 0.88583 0.53702 0.75587 1.00000
  O5 O 0.19612 0.20912 0.94152 1.00000
  O6 O 0.29585 0.70287 0.56594 1.00000
  O7 O 0.82406 0.81799 0.46015 1.00000
  O8 O 0.70967 0.29450 0.04506 1.00000
  O9 O 0.82582 0.81027 0.04346 1.00000
  O10 O 0.70904 0.29256 0.45536 1.00000
  O11 O 0.20284 0.20569 0.55661 1.00000
  O12 O 0.28991 0.70082 0.93425 1.00000
Get direct link