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Tb7DyEr2

Alexandria ALEX

Alex-ID: agm005838751 · Space group: Immm (#71)

Basic Information

Formula
Tb7DyEr2
Alex-ID
agm005838751
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
315.99
ų
Cell a
5.4229
Å
Cell b
8.8476
Å
Cell c
9.4338
Å
α angle
117.91
°
β angle
73.32
°
γ angle
127.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7DyEr2
Tb
7.00 · 70.0%
Dy
1.00 · 10.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-45.6405
eV
Raw total energy
-45.6405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.1735
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C7_312_spg71

Decomposition

Tb5Er4 Tb2DyEr6 Tb5Dy

Computed at

2023-07-27 10:44:52.694434

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: agm005838751).

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 agm005838751
data_agm005838751
_cell_length_a     5.42288
_cell_length_b     8.84761
_cell_length_c     9.43378
_cell_angle_alpha  117.91012
_cell_angle_beta   73.31874
_cell_angle_gamma  127.81395
_cell_volume       315.98643
_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 0.00001 0.80034 0.60141 1.00000
  Tb2 Tb 0.99999 0.19966 0.39859 1.00000
  Tb3 Tb 0.24988 0.64002 0.78111 1.00000
  Tb4 Tb 0.75012 0.35998 0.21889 1.00000
  Tb5 Tb 0.24982 0.85945 0.21862 1.00000
  Tb6 Tb 0.75018 0.14055 0.78138 1.00000
  Tb7 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50042 0.69988 0.39882 1.00000
  Er2 Er 0.49958 0.30012 0.60118 1.00000
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