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HEAS Data Platform · Materials Science Database

TbEr6Mg

Alexandria ALEX

Alex-ID: agm005774240 · Space group: C2/m (#12)

Basic Information

Formula
TbEr6Mg
Alex-ID
agm005774240
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.90
ų
Cell a
4.9603
Å
Cell b
6.0260
Å
Cell c
9.1834
Å
α angle
77.10
°
β angle
74.33
°
γ angle
65.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr6Mg
Tb
1.00 · 12.5%
Er
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-33.3478
eV
Raw total energy
-33.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5834
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

TbEr8 TbErMg Er2Mg

Computed at

2023-07-24 23:43:52.779400

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: agm005774240).

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 agm005774240
data_agm005774240
_cell_length_a     4.96026
_cell_length_b     6.02603
_cell_length_c     9.18338
_cell_angle_alpha  77.10137
_cell_angle_beta   74.33108
_cell_angle_gamma  65.69699
_cell_volume       238.90260
_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 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.24984 0.87323 0.62711 1.00000
  Er2 Er 0.50175 0.24581 0.75073 1.00000
  Er3 Er 0.24601 0.38403 0.12392 1.00000
  Er4 Er 0.49825 0.75419 0.24927 1.00000
  Er5 Er 0.75016 0.12677 0.37289 1.00000
  Er6 Er 0.75399 0.61597 0.87608 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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