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HEAS Data Platform · Materials Science Database

Tb2Er3Tm5

Alexandria ALEX

Alex-ID: agm005603079 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Er3Tm5
Alex-ID
agm005603079
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
629.68
ų
Cell a
9.3443
Å
Cell b
9.3682
Å
Cell c
10.9441
Å
α angle
125.83
°
β angle
125.78
°
γ angle
68.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er3Tm5
Tb
4.00 · 20.0%
Er
6.00 · 30.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
0.2042
eV/atom
Corrected total energy
-86.5383
eV
Raw total energy
-86.5383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
34.9481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-06-25 15:53:11.803011

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: agm005603079).

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 agm005603079
data_agm005603079
_cell_length_a     9.34429
_cell_length_b     9.36817
_cell_length_c     10.94407
_cell_angle_alpha  125.82617
_cell_angle_beta   125.77753
_cell_angle_gamma  68.37556
_cell_volume       629.68296
_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 0.77628 0.01702 0.74631 1.00000
  Tb2 Tb 0.22372 0.98298 0.25369 1.00000
  Tb3 Tb 0.47003 0.72929 0.74631 1.00000
  Tb4 Tb 0.52997 0.27071 0.25369 1.00000
  Er1 Er 0.22784 0.97784 0.95568 1.00000
  Er2 Er 0.77216 0.02216 0.04432 1.00000
  Er3 Er 0.72809 0.46801 0.24565 1.00000
  Er4 Er 0.27191 0.53199 0.75435 1.00000
  Er5 Er 0.01755 0.77764 0.24565 1.00000
  Er6 Er 0.98245 0.22236 0.75435 1.00000
  Tm1 Tm 0.27577 0.52577 0.05154 1.00000
  Tm2 Tm 0.72423 0.47423 0.94846 1.00000
  Tm3 Tm 0.02057 0.77057 0.54115 1.00000
  Tm4 Tm 0.52365 0.27365 0.54730 1.00000
  Tm5 Tm 0.97943 0.22943 0.45885 1.00000
  Tm6 Tm 0.47635 0.72635 0.45270 1.00000
  Tm7 Tm 0.86846 0.61520 0.75540 1.00000
  Tm8 Tm 0.13154 0.38480 0.24460 1.00000
  Tm9 Tm 0.38694 0.14020 0.75540 1.00000
  Tm10 Tm 0.61306 0.85980 0.24460 1.00000
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