Navigation

HEAS Data Platform · Materials Science Database

Tb2Sm5Er2

Alexandria ALEX

Alex-ID: agm009299002 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm5Er2
Alex-ID
agm009299002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.04
ų
Cell a
6.2075
Å
Cell b
6.2075
Å
Cell c
10.7508
Å
α angle
73.25
°
β angle
73.25
°
γ angle
48.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Er2
Tb
2.00 · 22.2%
Sm
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-41.8376
eV
Raw total energy
-41.8376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_785_spg2

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2024-05-27 23:28:31.896638

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: agm009299002).

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 agm009299002
data_agm009299002
_cell_length_a     6.20750
_cell_length_b     6.20750
_cell_length_c     10.75079
_cell_angle_alpha  73.25058
_cell_angle_beta   73.25058
_cell_angle_gamma  48.20376
_cell_volume       293.04380
_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 0.33285 0.33285 0.72335 1.00000
  Tb2 Tb 0.66715 0.66715 0.27665 1.00000
  Sm1 Sm 0.33446 0.33446 0.38817 1.00000
  Sm2 Sm 0.66554 0.66554 0.61183 1.00000
  Sm3 Sm 0.66658 0.66658 0.94470 1.00000
  Sm4 Sm 0.33342 0.33342 0.05530 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.99975 0.99975 0.83428 1.00000
  Er2 Er 0.00025 0.00025 0.16572 1.00000
Get direct link