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TbDy2YMg

Alexandria ALEX

Alex-ID: agm005014507 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbDy2YMg
Alex-ID
agm005014507
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
302.31
ų
Cell a
5.5565
Å
Cell b
6.1105
Å
Cell c
9.4469
Å
α angle
70.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2YMg
Tb
2.00 · 20.0%
Dy
4.00 · 40.0%
Y
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-43.6715
eV
Raw total energy
-43.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
13.8762
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

TbDy5 Tb5Dy DyYMg

Computed at

2022-08-04 12:22:15.948841

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: agm005014507).

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 agm005014507
data_agm005014507
_cell_length_a     5.55654
_cell_length_b     6.11047
_cell_length_c     9.44689
_cell_angle_alpha  70.47959
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.31497
_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 0.25000 0.82700 0.00155 1.00000
  Tb2 Tb 0.75000 0.17300 0.99845 1.00000
  Dy1 Dy 0.75000 0.75250 0.79723 1.00000
  Dy2 Dy 0.25000 0.24750 0.20277 1.00000
  Dy3 Dy 0.25000 0.02121 0.60220 1.00000
  Dy4 Dy 0.75000 0.97879 0.39780 1.00000
  Y1 Y 0.75000 0.35632 0.60762 1.00000
  Y2 Y 0.25000 0.64368 0.39238 1.00000
  Mg1 Mg 0.75000 0.57612 0.20029 1.00000
  Mg2 Mg 0.25000 0.42388 0.79971 1.00000
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