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SmZrSc

Alexandria ALEX

Alex-ID: agm005654563 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmZrSc
Alex-ID
agm005654563
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.02
ų
Cell a
5.1020
Å
Cell b
3.2841
Å
Cell c
9.6918
Å
α angle
99.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZrSc
Sm
2.00 · 33.3%
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
0.0391
eV/atom
Corrected total energy
-38.9718
eV
Raw total energy
-38.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.5951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10418_spg63

Decomposition

ZrSc2 Zr3Sc Sm

Computed at

2023-06-18 10:22:09.651541

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: agm005654563).

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 agm005654563
data_agm005654563
_cell_length_a     5.10203
_cell_length_b     3.28407
_cell_length_c     9.69184
_cell_angle_alpha  99.79947
_cell_angle_beta   89.99915
_cell_angle_gamma  89.99933
_cell_volume       160.02169
_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 0.52310 0.34446 0.73948 1.00000
  Sm2 Sm 0.02310 0.93960 0.93207 1.00000
  Zr1 Zr 0.02306 0.10606 0.26508 1.00000
  Zr2 Zr 0.52306 0.17796 0.40657 1.00000
  Sc1 Sc 0.52303 0.53318 0.11966 1.00000
  Sc2 Sc 0.02307 0.75092 0.55202 1.00000
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