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NaSmY

Alexandria ALEX

Alex-ID: agm005658909 · Space group: Cmcm (#63)

Basic Information

Formula
NaSmY
Alex-ID
agm005658909
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.67
ų
Cell a
5.6362
Å
Cell b
3.5177
Å
Cell c
10.6701
Å
α angle
99.48
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSmY
Na
2.00 · 33.3%
Sm
2.00 · 33.3%
Y
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-24.2897
eV
Raw total energy
-24.2897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.5186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8685_spg12

Decomposition

Sm2Y SmY2 Na

Computed at

2023-06-19 11:22:27.977801

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: agm005658909).

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 agm005658909
data_agm005658909
_cell_length_a     5.63617
_cell_length_b     3.51775
_cell_length_c     10.67008
_cell_angle_alpha  99.47514
_cell_angle_beta   89.99473
_cell_angle_gamma  90.00010
_cell_volume       208.66578
_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
  Na1 Na 0.84621 0.78670 0.99667 1.00000
  Na2 Na 0.34802 0.20207 0.82685 1.00000
  Sm1 Sm 0.34681 0.38884 0.19879 1.00000
  Sm2 Sm 0.84667 0.60154 0.62477 1.00000
  Y1 Y 0.34671 0.03616 0.49430 1.00000
  Y2 Y 0.84678 0.95423 0.32926 1.00000
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