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SmDy2ErTm

Alexandria ALEX

Alex-ID: agm004998024 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmDy2ErTm
Alex-ID
agm004998024
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.84
ų
Cell a
7.1785
Å
Cell b
8.3383
Å
Cell c
7.0573
Å
α angle
126.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2ErTm
Sm
2.00 · 20.0%
Dy
4.00 · 40.0%
Er
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4002
eV/atom
Formation energy
0.3939
eV/atom
Corrected total energy
-41.9922
eV
Raw total energy
-41.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3127
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

SmDy5 ErTm5 Sm3(DyEr2)2 Sm3Dy5

Computed at

2022-07-05 04:55:06.405275

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: agm004998024).

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 agm004998024
data_agm004998024
_cell_length_a     7.17845
_cell_length_b     8.33835
_cell_length_c     7.05734
_cell_angle_alpha  126.21074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.83546
_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 0.25000 0.72762 0.45525 1.00000
  Sm2 Sm 0.75000 0.27238 0.54475 1.00000
  Dy1 Dy 0.50000 0.30836 0.00000 1.00000
  Dy2 Dy 0.00000 0.69164 1.00000 1.00000
  Dy3 Dy 0.50000 0.69164 1.00000 1.00000
  Dy4 Dy 0.00000 0.30836 0.00000 1.00000
  Er1 Er 0.75000 0.72338 0.44677 1.00000
  Er2 Er 0.25000 0.27662 0.55323 1.00000
  Tm1 Tm 0.25000 0.99985 0.99970 1.00000
  Tm2 Tm 0.75000 0.00015 0.00030 1.00000
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