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Tb4Dy7Er

Alexandria ALEX

Alex-ID: agm062215853 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Dy7Er
Alex-ID
agm062215853
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.91
ų
Cell a
6.1726
Å
Cell b
7.1412
Å
Cell c
8.7963
Å
α angle
90.02
°
β angle
103.57
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy7Er
Tb
4.00 · 33.3%
Dy
7.00 · 58.3%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-55.2695
eV
Raw total energy
-55.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
16.0351
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2025-03-02 04:38:08

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: agm062215853).

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 agm062215853
data_agm062215853
_cell_length_a     6.17258
_cell_length_b     7.14118
_cell_length_c     8.79630
_cell_angle_alpha  90.02212
_cell_angle_beta   103.56871
_cell_angle_gamma  90.00925
_cell_volume       376.91463
_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 0.77810 0.00008 0.33336 1.00000
  Tb2 Tb 0.22190 0.99992 0.66664 1.00000
  Tb3 Tb 0.72187 0.74981 0.66690 1.00000
  Tb4 Tb 0.27813 0.25019 0.33310 1.00000
  Dy1 Dy 0.50014 0.25040 0.99998 1.00000
  Dy2 Dy 0.49986 0.74960 0.00002 1.00000
  Dy3 Dy 0.72210 0.24997 0.66717 1.00000
  Dy4 Dy 0.27790 0.75003 0.33283 1.00000
  Dy5 Dy 0.22195 0.49988 0.66658 1.00000
  Dy6 Dy 0.00000 0.50000 0.00000 1.00000
  Dy7 Dy 0.77805 0.50012 0.33342 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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