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Sm4Ho4Er3

Alexandria ALEX

Alex-ID: agm009243785 · Space group: Immm (#71)

Basic Information

Formula
Sm4Ho4Er3
Alex-ID
agm009243785
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.26
ų
Cell a
20.4804
Å
Cell b
20.4804
Å
Cell c
3.5702
Å
α angle
74.86
°
β angle
74.86
°
γ angle
13.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho4Er3
Sm
4.00 · 36.4%
Ho
4.00 · 36.4%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-50.6551
eV
Raw total energy
-50.6551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_368_spg12

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2 Sm

Computed at

2024-05-10 18:25:42.669982

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: agm009243785).

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 agm009243785
data_agm009243785
_cell_length_a     20.48042
_cell_length_b     20.48042
_cell_length_c     3.57020
_cell_angle_alpha  74.85970
_cell_angle_beta   74.85970
_cell_angle_gamma  13.98975
_cell_volume       349.26245
_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 0.90944 0.90944 0.77250 1.00000
  Sm2 Sm 0.72654 0.72654 0.31998 1.00000
  Sm3 Sm 0.27346 0.27346 0.68002 1.00000
  Sm4 Sm 0.09056 0.09056 0.22750 1.00000
  Ho1 Ho 0.45533 0.45533 0.13469 1.00000
  Ho2 Ho 0.54467 0.54467 0.86531 1.00000
  Ho3 Ho 0.18087 0.18087 0.95658 1.00000
  Ho4 Ho 0.81913 0.81913 0.04342 1.00000
  Er1 Er 0.36380 0.36380 0.40943 1.00000
  Er2 Er 0.63620 0.63620 0.59057 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
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