Navigation

HEAS Data Platform · Materials Science Database

Sm2Y5ErTh

Alexandria ALEX

Alex-ID: agm005153872 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Sm2Y5ErTh
Alex-ID
agm005153872
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
587.53
ų
Cell a
8.7527
Å
Cell b
8.7527
Å
Cell c
9.8550
Å
α angle
116.36
°
β angle
116.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y5ErTh
Sm
4.00 · 22.2%
Y
10.00 · 55.6%
Er
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3052
eV/atom
Formation energy
0.2956
eV/atom
Corrected total energy
-102.1736
eV
Raw total energy
-102.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.6249
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Sm2Y7 YErTh2 SmY2 Er2Th

Computed at

2023-01-19 17:55:24.315749

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: agm005153872).

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 agm005153872
data_agm005153872
_cell_length_a     8.75274
_cell_length_b     8.75274
_cell_length_c     9.85498
_cell_angle_alpha  116.36433
_cell_angle_beta   116.36433
_cell_angle_gamma  90.00000
_cell_volume       587.53468
_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 0.11514 0.38486 0.00000 1.00000
  Sm2 Sm 0.61514 0.11514 0.00000 1.00000
  Sm3 Sm 0.38486 0.88486 1.00000 1.00000
  Sm4 Sm 0.88486 0.61514 0.00000 1.00000
  Y1 Y 0.92669 0.42669 0.27658 1.00000
  Y2 Y 0.65011 0.15011 0.72342 1.00000
  Y3 Y 0.07331 0.57331 0.72342 1.00000
  Y4 Y 0.15011 0.07331 0.72342 1.00000
  Y5 Y 0.57331 0.65011 0.72342 1.00000
  Y6 Y 0.84989 0.92669 0.27658 1.00000
  Y7 Y 0.42669 0.34989 0.27658 1.00000
  Y8 Y 0.34989 0.84989 0.27658 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
Get direct link