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TbEr5Mg6

Alexandria ALEX

Alex-ID: agm006114518 · Space group: Cmmm (#65)

Basic Information

Formula
TbEr5Mg6
Alex-ID
agm006114518
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
321.56
ų
Cell a
5.3447
Å
Cell b
7.5054
Å
Cell c
8.4505
Å
α angle
90.00
°
β angle
71.55
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr5Mg6
Mg
6.00 · 50.0%
Tb
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-37.8541
eV
Raw total energy
-37.8541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.1910
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbErMg2 ErMg

Computed at

2023-09-17 16:40:21.855544

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: agm006114518).

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 agm006114518
data_agm006114518
_cell_length_a     5.34475
_cell_length_b     7.50538
_cell_length_c     8.45047
_cell_angle_alpha  89.99780
_cell_angle_beta   71.54664
_cell_angle_gamma  89.99285
_cell_volume       321.55527
_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 0.83385 0.74912 0.33459 1.00000
  Mg2 Mg 0.83387 0.25088 0.33459 1.00000
  Mg3 Mg 0.49997 0.25070 0.00001 1.00000
  Mg4 Mg 0.50003 0.74930 0.99999 1.00000
  Mg5 Mg 0.16613 0.74912 0.66541 1.00000
  Mg6 Mg 0.16615 0.25088 0.66541 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66533 0.50000 0.66799 1.00000
  Er2 Er 0.33352 1.00000 0.33448 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66648 0.00000 0.66552 1.00000
  Er5 Er 0.33467 0.50000 0.33201 1.00000
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