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Tb3YMg

Alexandria ALEX

Alex-ID: agm005756692 · Space group: C2/m (#12)

Basic Information

Formula
Tb3YMg
Alex-ID
agm005756692
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.48
ų
Cell a
3.6821
Å
Cell b
6.7243
Å
Cell c
12.8141
Å
α angle
86.35
°
β angle
90.01
°
γ angle
74.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3YMg
Tb
6.00 · 60.0%
Y
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.0211
eV/atom
Corrected total energy
-44.1202
eV
Raw total energy
-44.1202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
13.6378
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

TbYMg Tb

Computed at

2023-07-04 17:39:59.695695

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: agm005756692).

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 agm005756692
data_agm005756692
_cell_length_a     3.68210
_cell_length_b     6.72429
_cell_length_c     12.81413
_cell_angle_alpha  86.34674
_cell_angle_beta   90.01078
_cell_angle_gamma  74.11086
_cell_volume       304.47819
_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 0.14893 0.70246 0.44202 1.00000
  Tb2 Tb 0.36550 0.26920 0.02259 1.00000
  Tb3 Tb 0.03516 0.92891 0.18794 1.00000
  Tb4 Tb 0.85107 0.29754 0.55798 1.00000
  Tb5 Tb 0.96484 0.07109 0.81206 1.00000
  Tb6 Tb 0.63450 0.73080 0.97741 1.00000
  Y1 Y 0.23295 0.53409 0.75758 1.00000
  Y2 Y 0.76705 0.46591 0.24242 1.00000
  Mg1 Mg 0.55951 0.88158 0.62594 1.00000
  Mg2 Mg 0.44049 0.11842 0.37406 1.00000
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