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Tb2Er5Mn2

Alexandria ALEX

Alex-ID: agm009852286 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Er5Mn2
Alex-ID
agm009852286
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.54
ų
Cell a
9.4041
Å
Cell b
9.4041
Å
Cell c
8.1344
Å
α angle
70.82
°
β angle
70.82
°
γ angle
21.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er5Mn2
Tb
2.00 · 22.2%
Er
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
0.1527
eV/atom
Corrected total energy
-49.0440
eV
Raw total energy
-49.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.4993
Total magnetisation
-3.8944
μB

Additional Information

Prototype ID

A2B2C5_343_spg12

Decomposition

TbEr8 Er2Mn17 TbEr2

Computed at

2024-03-30 03:59:58

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: agm009852286).

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 agm009852286
data_agm009852286
_cell_length_a     9.40406
_cell_length_b     9.40406
_cell_length_c     8.13437
_cell_angle_alpha  70.82003
_cell_angle_beta   70.82003
_cell_angle_gamma  21.41517
_cell_volume       247.54328
_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 0.92846 0.92846 0.68489 1.00000
  Tb2 Tb 0.07154 0.07154 0.31511 1.00000
  Er1 Er 0.37657 0.37657 0.35716 1.00000
  Er2 Er 0.62343 0.62343 0.64284 1.00000
  Er3 Er 0.25108 0.25108 0.81038 1.00000
  Er4 Er 0.74892 0.74892 0.18962 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.37241 0.37241 0.99228 1.00000
  Mn2 Mn 0.62759 0.62759 0.00772 1.00000
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