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SmEr5Tm2

Alexandria ALEX

Alex-ID: agm045302074 · Space group: Cm (#8)

Basic Information

Formula
SmEr5Tm2
Alex-ID
agm045302074
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
249.24
ų
Cell a
6.6374
Å
Cell b
6.6393
Å
Cell c
7.1798
Å
α angle
105.67
°
β angle
105.69
°
γ angle
114.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr5Tm2
Sm
1.00 · 12.5%
Er
5.00 · 62.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-36.4602
eV
Raw total energy
-36.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.2224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

Er2Tm Sm3(Er2Tm)2 Er5Tm

Computed at

2025-07-01 12:02:00

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: agm045302074).

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 agm045302074
data_agm045302074
_cell_length_a     6.63735
_cell_length_b     6.63934
_cell_length_c     7.17984
_cell_angle_alpha  105.67387
_cell_angle_beta   105.68864
_cell_angle_gamma  114.55155
_cell_volume       249.23903
_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 0.81948 0.04225 0.86175 1.00000
  Er1 Er 0.73638 0.45852 0.69458 1.00000
  Er2 Er 0.23587 0.95812 0.69456 1.00000
  Er3 Er 0.82020 0.04225 0.36116 1.00000
  Er4 Er 0.31904 0.54103 0.36115 1.00000
  Er5 Er 0.23761 0.95711 0.19463 1.00000
  Tm1 Tm 0.73499 0.45970 0.19475 1.00000
  Tm2 Tm 0.31944 0.54101 0.86041 1.00000
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