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Tb2(YMg)5

Alexandria ALEX

Alex-ID: agm005653753 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(YMg)5
Alex-ID
agm005653753
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.83
ų
Cell a
3.6250
Å
Cell b
8.7580
Å
Cell c
11.6827
Å
α angle
71.67
°
β angle
81.07
°
γ angle
78.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(YMg)5
Tb
2.00 · 16.7%
Y
5.00 · 41.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-50.0706
eV
Raw total energy
-50.0706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7515
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_88_spg12

Decomposition

TbYMg YMg

Computed at

2023-06-19 03:20:36.014631

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: agm005653753).

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 agm005653753
data_agm005653753
_cell_length_a     3.62501
_cell_length_b     8.75800
_cell_length_c     11.68265
_cell_angle_alpha  71.66744
_cell_angle_beta   81.07479
_cell_angle_gamma  78.05607
_cell_volume       342.82943
_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 0.87760 0.48610 0.75869 1.00000
  Tb2 Tb 0.12240 0.51390 0.24131 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33496 0.30805 0.02204 1.00000
  Y3 Y 0.44524 0.86666 0.24287 1.00000
  Y4 Y 0.55476 0.13334 0.75713 1.00000
  Y5 Y 0.66504 0.69195 0.97796 1.00000
  Mg1 Mg 0.82943 0.84089 0.50026 1.00000
  Mg2 Mg 0.22588 0.82563 0.72260 1.00000
  Mg3 Mg 0.77412 0.17437 0.27740 1.00000
  Mg4 Mg 0.17057 0.15911 0.49974 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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