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Tb3Er5Mo

Alexandria ALEX

Alex-ID: agm072707403 · Space group: P1 (#1)

Basic Information

Formula
Tb3Er5Mo
Alex-ID
agm072707403
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.14
ų
Cell a
5.9367
Å
Cell b
7.1037
Å
Cell c
6.5315
Å
α angle
88.33
°
β angle
98.43
°
γ angle
100.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er5Mo
Tb
3.00 · 33.3%
Er
5.00 · 55.6%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-46.2468
eV
Raw total energy
-46.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
10.1365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1320_spg2

Decomposition

Tb5Er4 TbEr2 Mo

Computed at

2024-09-24 15:44:29.756344

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: agm072707403).

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 agm072707403
data_agm072707403
_cell_length_a     5.93671
_cell_length_b     7.10369
_cell_length_c     6.53155
_cell_angle_alpha  88.32512
_cell_angle_beta   98.43469
_cell_angle_gamma  100.22622
_cell_volume       268.14275
_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 0.60015 0.48151 0.39667 1.00000
  Tb2 Tb 0.42207 0.11258 0.02658 1.00000
  Tb3 Tb 0.55593 0.98338 0.54845 1.00000
  Er1 Er 0.51775 0.60257 0.88193 1.00000
  Er2 Er 0.02440 0.80622 0.69433 1.00000
  Er3 Er 0.03817 0.20043 0.34461 1.00000
  Er4 Er 0.10707 0.68009 0.20207 1.00000
  Er5 Er 0.94430 0.31236 0.83410 1.00000
  Mo1 Mo 0.81954 0.93868 0.02950 1.00000
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