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Sm3Dy2TmP6

Alexandria ALEX

Alex-ID: agm031241963 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy2TmP6
Alex-ID
agm031241963
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.38
ų
Cell a
9.0482
Å
Cell b
9.0482
Å
Cell c
8.0953
Å
α angle
77.10
°
β angle
102.90
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2TmP6
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.5861
eV/atom
Corrected total energy
-79.3423
eV
Raw total energy
-79.3423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.3892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

DyTm3P4 Dy3TmP4 SmP

Computed at

2025-03-12 22:58:15

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: agm031241963).

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 agm031241963
data_agm031241963
_cell_length_a     9.04820
_cell_length_b     9.04820
_cell_length_c     8.09530
_cell_angle_alpha  77.10208
_cell_angle_beta   102.89792
_cell_angle_gamma  154.14154
_cell_volume       281.38013
_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 0.83319 0.16681 0.16654 1.00000
  Sm3 Sm 0.16681 0.83319 0.83346 1.00000
  Dy1 Dy 0.83369 0.16631 0.66726 1.00000
  Dy2 Dy 0.16631 0.83369 0.33274 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33572 0.66428 0.91400 1.00000
  P2 P 0.66807 0.33193 0.57980 1.00000
  P3 P 0.66428 0.33572 0.08600 1.00000
  P4 P 0.00119 0.99881 0.24399 1.00000
  P5 P 0.99881 0.00119 0.75601 1.00000
  P6 P 0.33193 0.66807 0.42020 1.00000
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