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SmEr3Tl4

Alexandria ALEX

Alex-ID: agm003550720 · Space group: Immm (#71)

Basic Information

Formula
SmEr3Tl4
Alex-ID
agm003550720
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.56
ų
Cell a
3.5012
Å
Cell b
7.1978
Å
Cell c
10.0946
Å
α angle
110.88
°
β angle
99.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3Tl4
Sm
1.00 · 12.5%
Er
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.1999
eV/atom
Corrected total energy
-29.4764
eV
Raw total energy
-29.4764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.2131
Total magnetisation
0.0943
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

SmEr2Tl3 Sm3Tl5 Er5Tl4

Computed at

2022-03-23 03:33:38.984166

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: agm003550720).

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 agm003550720
data_agm003550720
_cell_length_a     3.50123
_cell_length_b     7.19777
_cell_length_c     10.09459
_cell_angle_alpha  110.87566
_cell_angle_beta   99.98678
_cell_angle_gamma  90.00000
_cell_volume       233.56445
_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 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.22000 0.21995 0.44001 1.00000
  Er3 Er 0.78000 0.78005 0.55999 1.00000
  Tl1 Tl 0.37167 0.58653 0.74334 1.00000
  Tl2 Tl 0.62833 0.41347 0.25666 1.00000
  Tl3 Tl 0.62836 0.84322 0.25671 1.00000
  Tl4 Tl 0.37164 0.15678 0.74329 1.00000
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