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HEAS Data Platform · Materials Science Database

Sm2Er3Tm2

Alexandria ALEX

Alex-ID: agm017278659 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Er3Tm2
Alex-ID
agm017278659
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.59
ų
Cell a
17.6759
Å
Cell b
17.6759
Å
Cell c
17.6759
Å
α angle
168.52
°
β angle
168.52
°
γ angle
16.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er3Tm2
Sm
2.00 · 28.6%
Er
3.00 · 42.9%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0248
eV/atom
Corrected total energy
-31.9047
eV
Raw total energy
-31.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

ErTm2 Sm3(Er2Tm)2

Computed at

2025-05-29 06:06:51

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: agm017278659).

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 agm017278659
data_agm017278659
_cell_length_a     17.67587
_cell_length_b     17.67587
_cell_length_c     17.67587
_cell_angle_alpha  168.52404
_cell_angle_beta   168.52404
_cell_angle_gamma  16.25681
_cell_volume       218.59349
_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 0.35768 0.35768 0.00000 1.00000
  Sm2 Sm 0.64232 0.64232 0.00000 1.00000
  Er1 Er 0.21460 0.21460 0.00000 1.00000
  Er2 Er 0.78540 0.78540 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.06999 0.06999 0.00000 1.00000
  Tm2 Tm 0.93001 0.93001 0.00000 1.00000
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