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Tb3(DyEr)2

Alexandria ALEX

Alex-ID: agm009596109 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb3(DyEr)2
Alex-ID
agm009596109
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.13
ų
Cell a
6.1185
Å
Cell b
6.1199
Å
Cell c
6.1187
Å
α angle
99.64
°
β angle
99.63
°
γ angle
99.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyEr)2
Tb
3.00 · 42.9%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-32.0759
eV
Raw total energy
-32.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.5566
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2024-05-28 00:15:35.208265

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: agm009596109).

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 agm009596109
data_agm009596109
_cell_length_a     6.11846
_cell_length_b     6.11990
_cell_length_c     6.11872
_cell_angle_alpha  99.63909
_cell_angle_beta   99.62616
_cell_angle_gamma  99.66144
_cell_volume       218.13008
_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
  Tb2 Tb 0.42834 0.85747 0.71413 1.00000
  Tb3 Tb 0.57166 0.14253 0.28587 1.00000
  Dy1 Dy 0.28608 0.57076 0.14323 1.00000
  Dy2 Dy 0.71392 0.42924 0.85677 1.00000
  Er1 Er 0.85761 0.71422 0.42817 1.00000
  Er2 Er 0.14239 0.28578 0.57183 1.00000
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