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Tb6Er5Mg

Alexandria ALEX

Alex-ID: agm006114523 · Space group: Immm (#71)

Basic Information

Formula
Tb6Er5Mg
Alex-ID
agm006114523
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
367.64
ų
Cell a
4.9859
Å
Cell b
9.2939
Å
Cell c
9.2939
Å
α angle
107.01
°
β angle
105.55
°
γ angle
105.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Er5Mg
Mg
1.00 · 8.3%
Tb
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-51.9448
eV
Raw total energy
-51.9448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Tb5Er4 TbErMg

Computed at

2023-09-01 08:01:02.636831

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: agm006114523).

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 agm006114523
data_agm006114523
_cell_length_a     4.98585
_cell_length_b     9.29385
_cell_length_c     9.29385
_cell_angle_alpha  107.00610
_cell_angle_beta   105.54747
_cell_angle_gamma  105.54746
_cell_volume       367.63711
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.24807 0.08054 0.41550 1.00000
  Tb2 Tb 0.75193 0.58450 0.91946 1.00000
  Tb3 Tb 0.74917 0.24926 0.24926 1.00000
  Tb4 Tb 0.25083 0.75074 0.75074 1.00000
  Tb5 Tb 0.24807 0.41550 0.08054 1.00000
  Tb6 Tb 0.75193 0.91946 0.58450 1.00000
  Er1 Er 0.50000 0.16799 0.83201 1.00000
  Er2 Er 0.00000 0.33460 0.66540 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 1.00000 0.66540 0.33460 1.00000
  Er5 Er 0.50000 0.83201 0.16799 1.00000
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