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Tm3ScMnTl

Alexandria ALEX

Alex-ID: agm024591495 · Space group: Immm (#71)

Basic Information

Formula
Tm3ScMnTl
Alex-ID
agm024591495
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.08
ų
Cell a
8.6746
Å
Cell b
8.6746
Å
Cell c
8.6746
Å
α angle
142.51
°
β angle
131.50
°
γ angle
62.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScMnTl
Tm
6.00 · 50.0%
Sc
2.00 · 16.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.1537
eV/atom
Corrected total energy
-64.4081
eV
Raw total energy
-64.4081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.5699
Total magnetisation
0.7481
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Tm5Tl3 Tm3Sc2Tl3 ScMn2 Tm

Computed at

2024-12-06 05:20:44

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: agm024591495).

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 agm024591495
data_agm024591495
_cell_length_a     8.67456
_cell_length_b     8.67456
_cell_length_c     8.67456
_cell_angle_alpha  142.50707
_cell_angle_beta   131.49544
_cell_angle_gamma  62.87142
_cell_volume       294.08254
_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
  Tm1 Tm 0.83126 0.33126 0.50000 1.00000
  Tm2 Tm 0.37924 0.12114 0.25810 1.00000
  Tm3 Tm 0.86303 0.12114 0.74190 1.00000
  Tm4 Tm 0.13697 0.87886 0.25810 1.00000
  Tm5 Tm 0.62076 0.87886 0.74190 1.00000
  Tm6 Tm 0.16874 0.66874 0.50000 1.00000
  Sc1 Sc 0.28475 0.50000 0.78475 1.00000
  Sc2 Sc 0.71525 0.50000 0.21525 1.00000
  Mn1 Mn 0.00000 0.20439 0.20439 1.00000
  Mn2 Mn 0.00000 0.79561 0.79561 1.00000
  Tl1 Tl 0.30866 0.30866 0.00000 1.00000
  Tl2 Tl 0.69134 0.69134 0.00000 1.00000
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