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Tb3(ErTm)4

Alexandria ALEX

Alex-ID: agm005698678 · Space group: Immm (#71)

Basic Information

Formula
Tb3(ErTm)4
Alex-ID
agm005698678
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.27
ų
Cell a
3.4912
Å
Cell b
11.0515
Å
Cell c
10.7259
Å
α angle
121.01
°
β angle
99.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(ErTm)4
Tb
3.00 · 27.3%
Er
4.00 · 36.4%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
0.1816
eV/atom
Corrected total energy
-48.0364
eV
Raw total energy
-48.0363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8803
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-06-30 00:45:49.848002

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: agm005698678).

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 agm005698678
data_agm005698678
_cell_length_a     3.49118
_cell_length_b     11.05152
_cell_length_c     10.72589
_cell_angle_alpha  121.00966
_cell_angle_beta   99.34419
_cell_angle_gamma  89.99993
_cell_volume       348.26828
_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 0.89128 0.89078 0.78156 1.00000
  Tb2 Tb 0.10872 0.10922 0.21844 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.78003 0.28040 0.56080 1.00000
  Er2 Er 0.21997 0.71960 0.43920 1.00000
  Er3 Er 0.50000 0.79298 1.00000 1.00000
  Er4 Er 0.50000 0.20702 0.00000 1.00000
  Tm1 Tm 0.67136 0.42888 0.34217 1.00000
  Tm2 Tm 0.32864 0.08671 0.65783 1.00000
  Tm3 Tm 0.32864 0.57112 0.65783 1.00000
  Tm4 Tm 0.67136 0.91329 0.34217 1.00000
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