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Sm4Dy4Th3

Alexandria ALEX

Alex-ID: agm005704493 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm4Dy4Th3
Alex-ID
agm005704493
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
360.89
ų
Cell a
3.5740
Å
Cell b
5.7646
Å
Cell c
18.1106
Å
α angle
99.16
°
β angle
101.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy4Th3
Sm
4.00 · 36.4%
Dy
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0712
eV/atom
Corrected total energy
-58.7928
eV
Raw total energy
-58.7928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.5866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2023-07-02 01:58:22.599622

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: agm005704493).

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 agm005704493
data_agm005704493
_cell_length_a     3.57397
_cell_length_b     5.76460
_cell_length_c     18.11060
_cell_angle_alpha  99.15701
_cell_angle_beta   101.41733
_cell_angle_gamma  90.00399
_cell_volume       360.88697
_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 0.69446 0.09704 0.19395 1.00000
  Sm2 Sm 0.05983 0.28014 0.56080 1.00000
  Sm3 Sm 0.94015 0.71989 0.43921 1.00000
  Sm4 Sm 0.30552 0.90299 0.80605 1.00000
  Dy1 Dy 0.59218 0.54610 0.09157 1.00000
  Dy2 Dy 0.40779 0.45392 0.90843 1.00000
  Dy3 Dy 0.62258 0.81109 0.62252 1.00000
  Dy4 Dy 0.37738 0.18894 0.37747 1.00000
  Th1 Th 0.26388 0.63150 0.26287 1.00000
  Th2 Th 0.73611 0.36853 0.73714 1.00000
  Th3 Th 0.99997 0.00001 0.99999 1.00000
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