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HEAS Data Platform · Materials Science Database

Sm5Y7

Alexandria ALEX

Alex-ID: agm011966348 · Space group: P-1 (#2)

Basic Information

Formula
Sm5Y7
Alex-ID
agm011966348
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
395.06
ų
Cell a
6.2744
Å
Cell b
7.2488
Å
Cell c
9.6402
Å
α angle
112.04
°
β angle
102.54
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y7
Sm
5.00 · 41.7%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-68.8617
eV
Raw total energy
-68.8616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
16.8233
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B7_5_spg12

Decomposition

Sm2Y SmY2

Computed at

2025-01-19 12:58:02

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: agm011966348).

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 agm011966348
data_agm011966348
_cell_length_a     6.27444
_cell_length_b     7.24879
_cell_length_c     9.64021
_cell_angle_alpha  112.04204
_cell_angle_beta   102.54436
_cell_angle_gamma  90.04564
_cell_volume       395.06270
_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 0.77863 0.41701 0.83436 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00027 0.74984 0.50100 1.00000
  Sm4 Sm 0.99973 0.25016 0.49900 1.00000
  Sm5 Sm 0.22137 0.58299 0.16564 1.00000
  Y1 Y 0.27797 0.66761 0.83432 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.72203 0.33239 0.16568 1.00000
  Y4 Y 0.72202 0.83341 0.16548 1.00000
  Y5 Y 0.77849 0.91729 0.83483 1.00000
  Y6 Y 0.22151 0.08271 0.16517 1.00000
  Y7 Y 0.27798 0.16659 0.83452 1.00000
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