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TbY2ErMg4

Alexandria ALEX

Alex-ID: agm030379903 · Space group: R-3m (#166)

Basic Information

Formula
TbY2ErMg4
Alex-ID
agm030379903
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.70
ų
Cell a
9.2652
Å
Cell b
9.2652
Å
Cell c
9.2652
Å
α angle
33.75
°
β angle
33.75
°
γ angle
33.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2ErMg4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Er
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-29.2500
eV
Raw total energy
-29.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
10.2351
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

YErMg2 TbYMg2

Computed at

2025-01-15 02:49:27

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: agm030379903).

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 agm030379903
data_agm030379903
_cell_length_a     9.26519
_cell_length_b     9.26519
_cell_length_c     9.26519
_cell_angle_alpha  33.74675
_cell_angle_beta   33.74675
_cell_angle_gamma  33.74675
_cell_volume       218.69833
_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 0.00000 0.00000 1.00000
  Y1 Y 0.24938 0.24938 0.24938 1.00000
  Y2 Y 0.75062 0.75062 0.75062 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.62468 0.62468 0.62468 1.00000
  Mg2 Mg 0.12513 0.12513 0.12513 1.00000
  Mg3 Mg 0.87487 0.87487 0.87487 1.00000
  Mg4 Mg 0.37532 0.37532 0.37532 1.00000
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