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Tb2Y2Mg5

Alexandria ALEX

Alex-ID: agm009359004 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y2Mg5
Alex-ID
agm009359004
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.51
ų
Cell a
6.4824
Å
Cell b
6.4824
Å
Cell c
11.2324
Å
α angle
73.57
°
β angle
73.57
°
γ angle
32.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y2Mg5
Tb
2.00 · 22.2%
Y
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.0216
eV/atom
Corrected total energy
-30.3581
eV
Raw total energy
-30.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
10.7793
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

A2B2C5_963_spg12

Decomposition

TbYMg6 TbYMg2

Computed at

2024-05-10 03:23:52.846507

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: agm009359004).

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 agm009359004
data_agm009359004
_cell_length_a     6.48239
_cell_length_b     6.48239
_cell_length_c     11.23238
_cell_angle_alpha  73.57183
_cell_angle_beta   73.57183
_cell_angle_gamma  32.98132
_cell_volume       245.51047
_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 0.00742 0.00742 0.83008 1.00000
  Tb2 Tb 0.99258 0.99258 0.16992 1.00000
  Y1 Y 0.31869 0.31869 0.72405 1.00000
  Y2 Y 0.68131 0.68131 0.27595 1.00000
  Mg1 Mg 0.34119 0.34119 0.40609 1.00000
  Mg2 Mg 0.65881 0.65881 0.59391 1.00000
  Mg3 Mg 0.67052 0.67052 0.96082 1.00000
  Mg4 Mg 0.32948 0.32948 0.03918 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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