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SmErTlH

Alexandria ALEX

Alex-ID: agm006945239 · Space group: Imm2 (#44)

Basic Information

Formula
SmErTlH
Alex-ID
agm006945239
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
90.14
ų
Cell a
6.8743
Å
Cell b
6.8743
Å
Cell c
3.8368
Å
α angle
73.80
°
β angle
106.20
°
γ angle
148.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErTlH
Sm
1.00 · 25.0%
Er
1.00 · 25.0%
Tl
1.00 · 25.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.4782
eV/atom
Corrected total energy
-16.8054
eV
Raw total energy
-16.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
2.2561
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

ABCD_110_spg8

Decomposition

Sm2Er3Tl4 Er2TlH Sm5Tl3 ErH2

Computed at

2025-04-15 00:49:19

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: agm006945239).

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 agm006945239
data_agm006945239
_cell_length_a     6.87427
_cell_length_b     6.87427
_cell_length_c     3.83684
_cell_angle_alpha  73.79709
_cell_angle_beta   106.20291
_cell_angle_gamma  148.70662
_cell_volume       90.13647
_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 0.56509 0.43491 0.02305 1.00000
  Er1 Er 0.87418 0.12582 0.33226 1.00000
  Tl1 Tl 0.22651 0.77349 0.68467 1.00000
  H1 H 0.46701 0.53299 0.42516 1.00000
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