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HEAS Data Platform · Materials Science Database

Sm3Dy3Tm4

Alexandria ALEX

Alex-ID: agm005689871 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Dy3Tm4
Alex-ID
agm005689871
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
320.87
ų
Cell a
3.6470
Å
Cell b
9.3799
Å
Cell c
9.3799
Å
α angle
90.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy3Tm4
Sm
3.00 · 30.0%
Dy
3.00 · 30.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
0.0936
eV/atom
Corrected total energy
-44.9320
eV
Raw total energy
-44.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-29 09:03:17.511994

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: agm005689871).

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 agm005689871
data_agm005689871
_cell_length_a     3.64698
_cell_length_b     9.37991
_cell_length_c     9.37991
_cell_angle_alpha  90.13375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.86966
_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 0.50000 0.82628 0.17372 1.00000
  Sm2 Sm 0.50000 0.32552 0.32596 1.00000
  Sm3 Sm 0.50000 0.67404 0.67448 1.00000
  Dy1 Dy 0.00000 0.49675 0.99863 1.00000
  Dy2 Dy 0.00000 0.00137 0.50325 1.00000
  Dy3 Dy 0.50000 0.17410 0.82590 1.00000
  Tm1 Tm 0.00000 0.62414 0.37586 1.00000
  Tm2 Tm 0.00000 0.37514 0.62486 1.00000
  Tm3 Tm 0.00000 0.87762 0.87497 1.00000
  Tm4 Tm 0.00000 0.12503 0.12238 1.00000
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