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Sm2Dy4HoTh

Alexandria ALEX

Alex-ID: agm004867390 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm2Dy4HoTh
Alex-ID
agm004867390
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
256.46
ų
Cell a
5.0669
Å
Cell b
5.0468
Å
Cell c
11.2268
Å
α angle
63.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy4HoTh
Sm
2.00 · 25.0%
Dy
4.00 · 50.0%
Ho
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-39.5924
eV
Raw total energy
-39.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

SmDy5 Sm3Dy5 HoTh

Computed at

2023-01-29 11:28:26.403701

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: agm004867390).

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 agm004867390
data_agm004867390
_cell_length_a     5.06689
_cell_length_b     5.04683
_cell_length_c     11.22683
_cell_angle_alpha  63.29315
_cell_angle_beta   89.99979
_cell_angle_gamma  89.99982
_cell_volume       256.46192
_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 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.75245 0.74754 1.00000
  Dy2 Dy 1.00000 0.24755 0.25246 1.00000
  Dy3 Dy 0.50000 0.74698 0.25282 1.00000
  Dy4 Dy 0.50000 0.25302 0.74718 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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