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Tb5Er2Mg5

Alexandria ALEX

Alex-ID: agm005653984 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Er2Mg5
Alex-ID
agm005653984
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.33
ų
Cell a
3.6119
Å
Cell b
8.7148
Å
Cell c
11.6796
Å
α angle
71.41
°
β angle
81.11
°
γ angle
78.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er2Mg5
Tb
5.00 · 41.7%
Er
2.00 · 16.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.0344
eV/atom
Corrected total energy
-40.6729
eV
Raw total energy
-40.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_88_spg12

Decomposition

TbErMg TbMg

Computed at

2023-06-19 03:40:58.698786

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: agm005653984).

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 agm005653984
data_agm005653984
_cell_length_a     3.61186
_cell_length_b     8.71479
_cell_length_c     11.67957
_cell_angle_alpha  71.40996
_cell_angle_beta   81.10509
_cell_angle_gamma  78.04017
_cell_volume       339.32904
_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
  Tb2 Tb 0.33399 0.31158 0.02044 1.00000
  Tb3 Tb 0.44634 0.86424 0.24308 1.00000
  Tb4 Tb 0.55366 0.13576 0.75692 1.00000
  Tb5 Tb 0.66601 0.68842 0.97956 1.00000
  Er1 Er 0.87819 0.48548 0.75814 1.00000
  Er2 Er 0.12181 0.51452 0.24186 1.00000
  Mg1 Mg 0.82929 0.84115 0.50027 1.00000
  Mg2 Mg 0.22654 0.82384 0.72308 1.00000
  Mg3 Mg 0.77346 0.17616 0.27692 1.00000
  Mg4 Mg 0.17071 0.15885 0.49973 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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