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SmY2(TmAs2)3

Alexandria ALEX

Alex-ID: agm044136586 · Space group: C2/m (#12)

Basic Information

Formula
SmY2(TmAs2)3
Alex-ID
agm044136586
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.39
ų
Cell a
9.1876
Å
Cell b
9.1876
Å
Cell c
8.2193
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2(TmAs2)3
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5224
eV/atom
Corrected total energy
-77.2307
eV
Raw total energy
-77.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
1.2152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

Y3TmAs4 YTm3As4 SmAs

Computed at

2025-01-17 16:38:21

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: agm044136586).

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 agm044136586
data_agm044136586
_cell_length_a     9.18763
_cell_length_b     9.18763
_cell_length_c     8.21934
_cell_angle_alpha  77.05165
_cell_angle_beta   102.94835
_cell_angle_gamma  154.15251
_cell_volume       294.38573
_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
  Y1 Y 0.16589 0.83411 0.33211 1.00000
  Y2 Y 0.83411 0.16589 0.66789 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83232 0.16768 0.16541 1.00000
  Tm3 Tm 0.16768 0.83232 0.83459 1.00000
  As1 As 0.33169 0.66831 0.41280 1.00000
  As2 As 0.33351 0.66649 0.91980 1.00000
  As3 As 0.66831 0.33169 0.58720 1.00000
  As4 As 0.00155 0.99845 0.75756 1.00000
  As5 As 0.99845 0.00155 0.24244 1.00000
  As6 As 0.66649 0.33351 0.08020 1.00000
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