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TbSm2Ho6Er

Alexandria ALEX

Alex-ID: agm004983245 · Space group: C2/c (#15)

Basic Information

Formula
TbSm2Ho6Er
Alex-ID
agm004983245
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
639.31
ų
Cell a
9.6027
Å
Cell b
8.7355
Å
Cell c
8.7355
Å
α angle
118.08
°
β angle
94.39
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2Ho6Er
Tb
2.00 · 10.0%
Sm
4.00 · 20.0%
Ho
12.00 · 60.0%
Er
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.1189
eV/atom
Corrected total energy
-89.8478
eV
Raw total energy
-89.8478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
26.9461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

SmHo5 Tb(SmHo3)2 TbSmHoEr3

Computed at

2022-08-02 19:15:00.695701

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: agm004983245).

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 agm004983245
data_agm004983245
_cell_length_a     9.60273
_cell_length_b     8.73551
_cell_length_c     8.73551
_cell_angle_alpha  118.08211
_cell_angle_beta   94.39085
_cell_angle_gamma  94.39085
_cell_volume       639.30841
_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 0.25000 0.98000 0.02000 1.00000
  Tb2 Tb 0.75000 0.02000 0.98000 1.00000
  Sm1 Sm 0.45690 0.80482 0.70097 1.00000
  Sm2 Sm 0.04310 0.29903 0.19518 1.00000
  Sm3 Sm 0.54310 0.19518 0.29903 1.00000
  Sm4 Sm 0.95690 0.70097 0.80482 1.00000
  Ho1 Ho 0.05690 0.12490 0.74642 1.00000
  Ho2 Ho 0.44310 0.25358 0.87510 1.00000
  Ho3 Ho 0.94310 0.87510 0.25358 1.00000
  Ho4 Ho 0.55690 0.74642 0.12490 1.00000
  Ho5 Ho 0.31381 0.97964 0.42685 1.00000
  Ho6 Ho 0.18619 0.57315 0.02036 1.00000
  Ho7 Ho 0.68619 0.02036 0.57315 1.00000
  Ho8 Ho 0.81381 0.42685 0.97964 1.00000
  Ho9 Ho 0.11951 0.70807 0.49618 1.00000
  Ho10 Ho 0.38049 0.50382 0.29193 1.00000
  Ho11 Ho 0.88049 0.29193 0.50382 1.00000
  Ho12 Ho 0.61951 0.49618 0.70807 1.00000
  Er1 Er 0.25000 0.40768 0.59232 1.00000
  Er2 Er 0.75000 0.59232 0.40768 1.00000
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