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Tm4Tl3Cd

Alexandria ALEX

Alex-ID: agm003553554 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Tm4Tl3Cd
Alex-ID
agm003553554
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
215.51
ų
Cell a
3.7591
Å
Cell b
4.8143
Å
Cell c
11.9079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Tl3Cd
Tm
4.00 · 50.0%
Tl
3.00 · 37.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-27.9736
eV
Raw total energy
-27.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0936
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

TmTl Tm3Tl2Cd

Computed at

2022-03-22 09:05:54.610531

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: agm003553554).

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 agm003553554
data_agm003553554
_cell_length_a     3.75914
_cell_length_b     4.81430
_cell_length_c     11.90792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.50533
_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 0.50000 0.50000 0.34292 1.00000
  Tm2 Tm 0.00000 0.50000 0.84934 1.00000
  Tm3 Tm 0.00000 0.00000 0.15259 1.00000
  Tm4 Tm 0.50000 0.00000 0.65391 1.00000
  Tl1 Tl 0.00000 0.50000 0.58876 1.00000
  Tl2 Tl 0.00000 0.00000 0.41316 1.00000
  Tl3 Tl 0.50000 0.00000 0.91809 1.00000
  Cd1 Cd 0.50000 0.50000 0.08122 1.00000
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