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Tb5Er5Tm

Alexandria ALEX

Alex-ID: agm003674635 · Space group: Immm (#71)

Basic Information

Formula
Tb5Er5Tm
Alex-ID
agm003674635
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.44
ų
Cell a
5.8676
Å
Cell b
9.8008
Å
Cell c
6.8961
Å
α angle
110.71
°
β angle
90.00
°
γ angle
107.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er5Tm
Tb
5.00 · 45.5%
Er
5.00 · 45.5%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
0.2854
eV/atom
Corrected total energy
-47.3076
eV
Raw total energy
-47.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.7936
Total magnetisation
0.9537
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Tb5Er4 Tb3(Er2Tm)2 Er5Tm

Computed at

2022-04-09 18:18:49.994268

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: agm003674635).

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 agm003674635
data_agm003674635
_cell_length_a     5.86765
_cell_length_b     9.80084
_cell_length_c     6.89613
_cell_angle_alpha  110.71397
_cell_angle_beta   90.00000
_cell_angle_gamma  107.41821
_cell_volume       351.43634
_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 0.82241 0.64482 0.06789 1.00000
  Tb2 Tb 0.82239 0.64478 0.57712 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.17761 0.35522 0.42288 1.00000
  Tb5 Tb 0.17759 0.35518 0.93211 1.00000
  Er1 Er 0.66881 0.33761 0.16808 1.00000
  Er2 Er 0.62306 0.24612 0.62204 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.37694 0.75388 0.37796 1.00000
  Er5 Er 0.33119 0.66239 0.83192 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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