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TbEr3Mn4O14

Alexandria ALEX

Alex-ID: agm021012449 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbEr3Mn4O14
Alex-ID
agm021012449
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.35
ų
Cell a
7.0748
Å
Cell b
7.0748
Å
Cell c
7.0748
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr3Mn4O14
Tb
1.00 · 4.5%
Er
3.00 · 13.6%
Mn
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.9008
eV/atom
Corrected total energy
-188.2325
eV
Raw total energy
-171.6770
eV

Electronic Structure

Indirect band gap
0.9060
eV
Direct band gap
1.0068
eV
DOS at Fermi level
-0.0363
Total magnetisation
11.9483
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Tb2Mn2O7 Er2Mn2O7

Computed at

2025-02-07 13:36:54

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: agm021012449).

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 agm021012449
data_agm021012449
_cell_length_a     7.07483
_cell_length_b     7.07483
_cell_length_c     7.07483
_cell_angle_alpha  59.99054
_cell_angle_beta   59.99054
_cell_angle_gamma  59.99054
_cell_volume       250.34518
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.37340 0.37340 0.37340 1.00000
  O2 O 0.62660 0.62660 0.62660 1.00000
  O3 O 0.33110 0.92050 0.33110 1.00000
  O4 O 0.91880 0.33107 0.91880 1.00000
  O5 O 0.33110 0.33110 0.92050 1.00000
  O6 O 0.91880 0.91880 0.33107 1.00000
  O7 O 0.33107 0.91880 0.91880 1.00000
  O8 O 0.92050 0.33110 0.33110 1.00000
  O9 O 0.66890 0.07950 0.66890 1.00000
  O10 O 0.08120 0.66893 0.08120 1.00000
  O11 O 0.66890 0.66890 0.07950 1.00000
  O12 O 0.08120 0.08120 0.66893 1.00000
  O13 O 0.66893 0.08120 0.08120 1.00000
  O14 O 0.07950 0.66890 0.66890 1.00000
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