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Sm4Dy19Tm6

Alexandria ALEX

Alex-ID: agm005723077 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Sm4Dy19Tm6
Alex-ID
agm005723077
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
962.61
ų
Cell a
10.7735
Å
Cell b
10.7735
Å
Cell c
10.7735
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy19Tm6
Sm
4.00 · 13.8%
Dy
19.00 · 65.5%
Tm
6.00 · 20.7%

Energy & Stability

Energy above hull
0.4026
eV/atom
Formation energy
0.3971
eV/atom
Corrected total energy
-121.6781
eV
Raw total energy
-121.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.3077
Total magnetisation
0.0319
μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

DyTm5 Sm3Dy5 SmDy5

Computed at

2023-07-01 02:49:51.066365

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: agm005723077).

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 agm005723077
data_agm005723077
_cell_length_a     10.77351
_cell_length_b     10.77351
_cell_length_c     10.77355
_cell_angle_alpha  109.47127
_cell_angle_beta   109.47125
_cell_angle_gamma  109.47111
_cell_volume       962.61245
_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 0.64198 1.00000
  Sm2 Sm 0.00000 0.64198 1.00000 1.00000
  Sm3 Sm 0.35802 0.35802 0.35802 1.00000
  Sm4 Sm 0.64198 0.00000 1.00000 1.00000
  Dy1 Dy 0.73638 0.00000 0.73638 1.00000
  Dy2 Dy 0.26362 1.00000 0.26362 1.00000
  Dy3 Dy 0.26362 0.26362 0.00000 1.00000
  Dy4 Dy 0.73638 0.73638 1.00000 1.00000
  Dy5 Dy 0.00000 0.73638 0.73638 1.00000
  Dy6 Dy 1.00000 0.26362 0.26362 1.00000
  Dy7 Dy 0.00000 0.00000 0.00000 1.00000
  Dy8 Dy 0.20309 0.21428 0.54206 1.00000
  Dy9 Dy 0.79691 0.33897 0.01119 1.00000
  Dy10 Dy 0.67222 0.66103 0.45794 1.00000
  Dy11 Dy 0.01119 0.79691 0.33897 1.00000
  Dy12 Dy 0.32778 0.78572 0.98881 1.00000
  Dy13 Dy 0.54206 0.20309 0.21428 1.00000
  Dy14 Dy 0.98881 0.32778 0.78572 1.00000
  Dy15 Dy 0.45794 0.67222 0.66103 1.00000
  Dy16 Dy 0.78572 0.98881 0.32778 1.00000
  Dy17 Dy 0.33897 0.01119 0.79691 1.00000
  Dy18 Dy 0.21428 0.54206 0.20309 1.00000
  Dy19 Dy 0.66103 0.45794 0.67222 1.00000
  Tm1 Tm 0.37361 0.50000 0.87361 1.00000
  Tm2 Tm 0.62639 0.50000 0.12639 1.00000
  Tm3 Tm 0.12639 0.62639 0.50000 1.00000
  Tm4 Tm 0.87361 0.37361 0.50000 1.00000
  Tm5 Tm 0.50000 0.87361 0.37361 1.00000
  Tm6 Tm 0.50000 0.12639 0.62639 1.00000
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