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Tb7Er

Alexandria ALEX

Alex-ID: agm044789179 · Space group: P2/m (#10)

Basic Information

Formula
Tb7Er
Alex-ID
agm044789179
Elements
2
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
252.24
ų
Cell a
3.5612
Å
Cell b
6.1669
Å
Cell c
11.4856
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Er
Tb
7.00 · 87.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-36.9453
eV
Raw total energy
-36.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.3112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_10_spg47

Decomposition

Tb5Er Tb

Computed at

2025-03-10 05:47:10

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: agm044789179).

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 agm044789179
data_agm044789179
_cell_length_a     3.56117
_cell_length_b     6.16686
_cell_length_c     11.48562
_cell_angle_alpha  90.01130
_cell_angle_beta   90.00476
_cell_angle_gamma  90.00178
_cell_volume       252.23842
_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 0.99981 0.33270 0.74963 1.00000
  Tb3 Tb 0.00019 0.66730 0.25037 1.00000
  Tb4 Tb 0.50006 0.16737 0.25066 1.00000
  Tb5 Tb 0.49994 0.83263 0.74934 1.00000
  Tb6 Tb 0.50000 0.50000 0.50000 1.00000
  Tb7 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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