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Tb2Tm5Ag2

Alexandria ALEX

Alex-ID: agm009693547 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Tm5Ag2
Alex-ID
agm009693547
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
247.66
ų
Cell a
6.1620
Å
Cell b
6.2282
Å
Cell c
6.6029
Å
α angle
98.58
°
β angle
90.43
°
γ angle
98.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm5Ag2
Tb
2.00 · 22.2%
Tm
5.00 · 55.6%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.0866
eV/atom
Corrected total energy
-38.1040
eV
Raw total energy
-38.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_612_spg12

Decomposition

Tb5Tm4 TbTm5Ag6 TbTm5

Computed at

2024-06-24 11:29:01.805178

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: agm009693547).

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 agm009693547
data_agm009693547
_cell_length_a     6.16199
_cell_length_b     6.22818
_cell_length_c     6.60286
_cell_angle_alpha  98.57732
_cell_angle_beta   90.43388
_cell_angle_gamma  98.56011
_cell_volume       247.66407
_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 0.07797 0.46196 0.74883 1.00000
  Tb2 Tb 0.92203 0.53804 0.25117 1.00000
  Tm1 Tm 0.61244 0.73136 0.64103 1.00000
  Tm2 Tm 0.54111 0.23930 0.86246 1.00000
  Tm3 Tm 0.45889 0.76070 0.13754 1.00000
  Tm4 Tm 0.38756 0.26864 0.35897 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.18045 0.90050 0.57523 1.00000
  Ag2 Ag 0.81955 0.09950 0.42477 1.00000
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