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HEAS Data Platform · Materials Science Database

Sm2Er3Tm5

Alexandria ALEX

Alex-ID: agm003345337 · Space group: Ibam (#72)

Basic Information

Formula
Sm2Er3Tm5
Alex-ID
agm003345337
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
671.43
ų
Cell a
10.7801
Å
Cell b
9.7826
Å
Cell c
9.7826
Å
α angle
56.54
°
β angle
56.57
°
γ angle
56.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er3Tm5
Sm
4.00 · 20.0%
Er
6.00 · 30.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.4383
eV/atom
Formation energy
0.4301
eV/atom
Corrected total energy
-82.3844
eV
Raw total energy
-82.3844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
27.8965
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

A2B3C5_152_spg72

Decomposition

ErTm2 Sm3(Er2Tm)2 Sm

Computed at

2022-02-02 14:37:47.878925

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: agm003345337).

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 agm003345337
data_agm003345337
_cell_length_a     10.78005
_cell_length_b     9.78262
_cell_length_c     9.78262
_cell_angle_alpha  56.53655
_cell_angle_beta   56.56576
_cell_angle_gamma  56.56574
_cell_volume       671.43062
_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 0.14603 0.73948 0.96846 1.00000
  Sm2 Sm 0.85397 0.26052 0.03154 1.00000
  Sm3 Sm 0.64603 0.96846 0.73948 1.00000
  Sm4 Sm 0.35397 0.03154 0.26052 1.00000
  Er1 Er 0.25000 0.00000 0.00000 1.00000
  Er2 Er 0.75000 0.00000 0.00000 1.00000
  Er3 Er 0.38719 0.34804 0.87759 1.00000
  Er4 Er 0.61281 0.65196 0.12241 1.00000
  Er5 Er 0.88719 0.87759 0.34804 1.00000
  Er6 Er 0.11281 0.12241 0.65196 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50375 0.74625 0.74625 1.00000
  Tm4 Tm 0.99625 0.25375 0.25375 1.00000
  Tm5 Tm 0.49625 0.25375 0.25375 1.00000
  Tm6 Tm 0.00375 0.74625 0.74625 1.00000
  Tm7 Tm 0.12312 0.45166 0.30209 1.00000
  Tm8 Tm 0.87688 0.54834 0.69791 1.00000
  Tm9 Tm 0.62312 0.30209 0.45166 1.00000
  Tm10 Tm 0.37688 0.69791 0.54834 1.00000
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