Navigation

HEAS Data Platform · Materials Science Database

Tm3ScTlFe

Alexandria ALEX

Alex-ID: agm019406426 · Space group: Immm (#71)

Basic Information

Formula
Tm3ScTlFe
Alex-ID
agm019406426
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.26
ų
Cell a
8.6401
Å
Cell b
8.6401
Å
Cell c
8.6401
Å
α angle
142.62
°
β angle
131.17
°
γ angle
63.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScTlFe
Tm
6.00 · 50.0%
Sc
2.00 · 16.7%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-63.8871
eV
Raw total energy
-63.8871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0779
eV
DOS at Fermi level
6.6350
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Tm8Tl3Fe Sc6TlFe2 ScFe2 Tm

Computed at

2024-12-06 05:36:27

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: agm019406426).

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 agm019406426
data_agm019406426
_cell_length_a     8.64008
_cell_length_b     8.64008
_cell_length_c     8.64008
_cell_angle_alpha  142.62293
_cell_angle_beta   131.16655
_cell_angle_gamma  63.06961
_cell_volume       291.26042
_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 0.33322 0.33322 0.00000 1.00000
  Tm2 Tm 0.87770 0.12128 0.75642 1.00000
  Tm3 Tm 0.36486 0.12128 0.24358 1.00000
  Tm4 Tm 0.63514 0.87872 0.75642 1.00000
  Tm5 Tm 0.12230 0.87872 0.24358 1.00000
  Tm6 Tm 0.66678 0.66678 0.00000 1.00000
  Sc1 Sc 0.78474 0.50000 0.28474 1.00000
  Sc2 Sc 0.21526 0.50000 0.71526 1.00000
  Tl1 Tl 0.80910 0.30910 0.50000 1.00000
  Tl2 Tl 0.19090 0.69090 0.50000 1.00000
  Fe1 Fe 0.50000 0.20618 0.70618 1.00000
  Fe2 Fe 0.50000 0.79382 0.29382 1.00000
Get direct link