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SmHo2ErTl2

Alexandria ALEX

Alex-ID: agm004740554 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SmHo2ErTl2
Alex-ID
agm004740554
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
347.44
ų
Cell a
5.1018
Å
Cell b
6.8341
Å
Cell c
9.9650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2ErTl2
Sm
2.00 · 16.7%
Ho
4.00 · 33.3%
Er
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-49.5302
eV
Raw total energy
-49.5302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
12.1357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Ho5(ErTl)4 Sm3Er2Tl3 Ho9Tl4 HoEr5

Computed at

2022-07-12 04:30:14.662911

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: agm004740554).

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 agm004740554
data_agm004740554
_cell_length_a     5.10178
_cell_length_b     6.83412
_cell_length_c     9.96501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.44189
_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 0.00000 0.95957 0.45664 1.00000
  Sm2 Sm 0.00000 0.45957 0.54336 1.00000
  Ho1 Ho 0.50000 0.05223 0.04472 1.00000
  Ho2 Ho 0.00000 0.33796 0.18344 1.00000
  Ho3 Ho 0.50000 0.55223 0.95528 1.00000
  Ho4 Ho 0.00000 0.83796 0.81656 1.00000
  Er1 Er 0.50000 0.17801 0.69128 1.00000
  Er2 Er 0.50000 0.67801 0.30872 1.00000
  Tl1 Tl 0.00000 0.29771 0.86652 1.00000
  Tl2 Tl 0.50000 0.22013 0.36495 1.00000
  Tl3 Tl 0.00000 0.79771 0.13348 1.00000
  Tl4 Tl 0.50000 0.72013 0.63505 1.00000
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