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TbDy7Er4

Alexandria ALEX

Alex-ID: agm006067321 · Space group: P-1 (#2)

Basic Information

Formula
TbDy7Er4
Alex-ID
agm006067321
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.85
ų
Cell a
6.7580
Å
Cell b
6.4377
Å
Cell c
11.5815
Å
α angle
74.98
°
β angle
50.61
°
γ angle
82.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy7Er4
Tb
1.00 · 8.3%
Dy
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-54.0271
eV
Raw total energy
-54.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
20.0958
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_203_spg2

Decomposition

Dy5Er4 Tb(DyEr3)2 TbDy5

Computed at

2023-08-14 19:51:36.294199

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: agm006067321).

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 agm006067321
data_agm006067321
_cell_length_a     6.75801
_cell_length_b     6.43768
_cell_length_c     11.58148
_cell_angle_alpha  74.98058
_cell_angle_beta   50.61153
_cell_angle_gamma  82.13892
_cell_volume       375.85402
_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
  Dy1 Dy 0.80019 0.51486 0.94913 1.00000
  Dy2 Dy 0.19981 0.48514 0.05087 1.00000
  Dy3 Dy 0.06024 0.31457 0.64152 1.00000
  Dy4 Dy 0.93976 0.68543 0.35848 1.00000
  Dy5 Dy 0.28348 0.80781 0.61339 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.71652 0.19219 0.38661 1.00000
  Er1 Er 0.51834 0.64217 0.28597 1.00000
  Er2 Er 0.48166 0.35783 0.71403 1.00000
  Er3 Er 0.70261 0.83917 0.68606 1.00000
  Er4 Er 0.29739 0.16083 0.31394 1.00000
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