Navigation

HEAS Data Platform · Materials Science Database

Sm5Dy2Tm5

Alexandria ALEX

Alex-ID: agm005649518 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Dy2Tm5
Alex-ID
agm005649518
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.87
ų
Cell a
5.0183
Å
Cell b
7.9401
Å
Cell c
10.6799
Å
α angle
72.75
°
β angle
76.41
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy2Tm5
Sm
5.00 · 41.7%
Dy
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-54.9058
eV
Raw total energy
-54.9058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.2366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

DyTm5 Sm3Dy5 Sm

Computed at

2023-06-19 07:13:06.615198

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: agm005649518).

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 agm005649518
data_agm005649518
_cell_length_a     5.01830
_cell_length_b     7.94009
_cell_length_c     10.67991
_cell_angle_alpha  72.74781
_cell_angle_beta   76.41184
_cell_angle_gamma  71.57818
_cell_volume       380.86511
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.33420 0.33246 0.99914 1.00000
  Sm3 Sm 0.41559 0.91828 0.25054 1.00000
  Sm4 Sm 0.58441 0.08172 0.74946 1.00000
  Sm5 Sm 0.66580 0.66754 0.00086 1.00000
  Dy1 Dy 0.91683 0.41799 0.74836 1.00000
  Dy2 Dy 0.08317 0.58201 0.25164 1.00000
  Tm1 Tm 0.83196 0.83512 0.50096 1.00000
  Tm2 Tm 0.25075 0.75051 0.74799 1.00000
  Tm3 Tm 0.74925 0.24949 0.25201 1.00000
  Tm4 Tm 0.16804 0.16488 0.49904 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
Get direct link