Navigation

HEAS Data Platform · Materials Science Database

Tb5Er5Tm2

Alexandria ALEX

Alex-ID: agm005650058 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Er5Tm2
Alex-ID
agm005650058
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.26
ų
Cell a
4.9705
Å
Cell b
7.8614
Å
Cell c
10.5624
Å
α angle
72.70
°
β angle
76.39
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er5Tm2
Tb
5.00 · 41.7%
Er
5.00 · 41.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-54.6608
eV
Raw total energy
-54.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.7258
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb5Er4 Tb5Er Tb3(Er2Tm)2

Computed at

2023-06-19 08:00:48.011767

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: agm005650058).

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 agm005650058
data_agm005650058
_cell_length_a     4.97048
_cell_length_b     7.86139
_cell_length_c     10.56235
_cell_angle_alpha  72.69827
_cell_angle_beta   76.39113
_cell_angle_gamma  71.57057
_cell_volume       369.26313
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.33366 0.33302 0.99967 1.00000
  Tb3 Tb 0.41676 0.91641 0.25007 1.00000
  Tb4 Tb 0.58324 0.08359 0.74993 1.00000
  Tb5 Tb 0.66634 0.66698 0.00033 1.00000
  Er1 Er 0.83298 0.83367 0.50037 1.00000
  Er2 Er 0.25067 0.74951 0.74914 1.00000
  Er3 Er 0.74933 0.25049 0.25086 1.00000
  Er4 Er 0.16702 0.16633 0.49963 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.91651 0.41721 0.74977 1.00000
  Tm2 Tm 0.08349 0.58279 0.25023 1.00000
Get direct link