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Sm3ErTm2

Alexandria ALEX

Alex-ID: agm033484853 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3ErTm2
Alex-ID
agm033484853
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.19
ų
Cell a
7.9899
Å
Cell b
7.9899
Å
Cell c
4.9825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErTm2
Sm
3.00 · 50.0%
Er
1.00 · 16.7%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-27.5477
eV
Raw total energy
-27.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.3481
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ErTm2 Sm

Computed at

2025-04-13 17:38:02

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: agm033484853).

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 agm033484853
data_agm033484853
_cell_length_a     7.98988
_cell_length_b     7.98988
_cell_length_c     4.98249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05145
_cell_volume       191.19304
_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 0.83334 0.16666 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.16666 0.83334 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.33317 0.66683 0.50000 1.00000
  Tm2 Tm 0.66683 0.33317 0.50000 1.00000
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