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Sm5(ErZr)2

Alexandria ALEX

Alex-ID: agm009537962 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(ErZr)2
Alex-ID
agm009537962
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.49
ų
Cell a
6.0049
Å
Cell b
6.0520
Å
Cell c
7.8468
Å
α angle
74.94
°
β angle
82.60
°
γ angle
80.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(ErZr)2
Sm
5.00 · 55.6%
Er
2.00 · 22.2%
Zr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
0.0923
eV/atom
Corrected total energy
-49.0087
eV
Raw total energy
-49.0087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_328_spg12

Decomposition

Sm SmEr2 Zr

Computed at

2024-07-14 18:01:00.849306

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: agm009537962).

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 agm009537962
data_agm009537962
_cell_length_a     6.00492
_cell_length_b     6.05197
_cell_length_c     7.84678
_cell_angle_alpha  74.93878
_cell_angle_beta   82.60207
_cell_angle_gamma  80.51023
_cell_volume       270.49271
_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 0.67266 0.32809 0.65593 1.00000
  Sm2 Sm 0.32734 0.67191 0.34407 1.00000
  Sm3 Sm 0.55179 0.78250 0.87200 1.00000
  Sm4 Sm 0.44821 0.21750 0.12800 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.10408 0.56027 0.76592 1.00000
  Er2 Er 0.89592 0.43973 0.23408 1.00000
  Zr1 Zr 0.22111 0.09680 0.55134 1.00000
  Zr2 Zr 0.77889 0.90320 0.44866 1.00000
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