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Sm6ErTm4

Alexandria ALEX

Alex-ID: agm003663760 · Space group: I-42m (#121)

Basic Information

Formula
Sm6ErTm4
Alex-ID
agm003663760
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
371.04
ų
Cell a
6.6012
Å
Cell b
6.6012
Å
Cell c
9.7103
Å
α angle
109.87
°
β angle
109.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ErTm4
Sm
6.00 · 54.5%
Er
1.00 · 9.1%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3153
eV/atom
Formation energy
0.3104
eV/atom
Corrected total energy
-47.3759
eV
Raw total energy
-47.3759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3883
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

ErTm2 ErTm5 Sm

Computed at

2022-04-08 13:46:10.974624

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: agm003663760).

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 agm003663760
data_agm003663760
_cell_length_a     6.60117
_cell_length_b     6.60117
_cell_length_c     9.71026
_cell_angle_alpha  109.87122
_cell_angle_beta   109.87122
_cell_angle_gamma  90.00000
_cell_volume       371.03558
_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
  Sm1 Sm 0.86410 0.48732 0.35142 1.00000
  Sm2 Sm 0.48732 0.86410 0.35142 1.00000
  Sm3 Sm 0.51268 0.51268 0.64858 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Sm5 Sm 0.13590 0.13590 0.64858 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.05198 0.69294 0.74493 1.00000
  Tm2 Tm 0.94802 0.94802 0.25507 1.00000
  Tm3 Tm 0.69294 0.05198 0.74493 1.00000
  Tm4 Tm 0.30706 0.30706 0.25507 1.00000
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