Navigation

HEAS Data Platform · Materials Science Database

Tb5Er5Mg2

Alexandria ALEX

Alex-ID: agm005652904 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb5Er5Mg2
Alex-ID
agm005652904
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.01
ų
Cell a
4.9646
Å
Cell b
10.4057
Å
Cell c
7.8291
Å
α angle
72.38
°
β angle
71.52
°
γ angle
76.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er5Mg2
Tb
5.00 · 41.7%
Er
5.00 · 41.7%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-48.9740
eV
Raw total energy
-48.9740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb5Er4 TbErMg TbEr2

Computed at

2023-06-19 04:16:27.087131

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: agm005652904).

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 agm005652904
data_agm005652904
_cell_length_a     4.96458
_cell_length_b     10.40572
_cell_length_c     7.82910
_cell_angle_alpha  72.37598
_cell_angle_beta   71.51636
_cell_angle_gamma  76.19936
_cell_volume       361.00803
_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 0.91765 0.74790 0.41679 1.00000
  Tb2 Tb 0.25129 0.74465 0.75278 1.00000
  Tb3 Tb 0.74871 0.25535 0.24722 1.00000
  Tb4 Tb 0.08235 0.25210 0.58321 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.41534 0.25450 0.91483 1.00000
  Er3 Er 0.33370 0.99871 0.33390 1.00000
  Er4 Er 0.66630 0.00129 0.66610 1.00000
  Er5 Er 0.58466 0.74550 0.08517 1.00000
  Mg1 Mg 0.83243 0.49974 0.83541 1.00000
  Mg2 Mg 0.16757 0.50026 0.16459 1.00000
Get direct link