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Tm3MgCd4

Alexandria ALEX

Alex-ID: agm016861402 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm3MgCd4
Alex-ID
agm016861402
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.34
ų
Cell a
5.1002
Å
Cell b
5.1002
Å
Cell c
8.2297
Å
α angle
71.90
°
β angle
108.10
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3MgCd4
Tm
3.00 · 37.5%
Mg
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2952
eV/atom
Corrected total energy
-21.0648
eV
Raw total energy
-21.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tm3MgCd4

Computed at

2025-01-21 04:03:29

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: agm016861402).

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 agm016861402
data_agm016861402
_cell_length_a     5.10025
_cell_length_b     5.10025
_cell_length_c     8.22970
_cell_angle_alpha  71.89689
_cell_angle_beta   108.10311
_cell_angle_gamma  90.10180
_cell_volume       192.33879
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.74342 0.25658 0.98688 1.00000
  Tm3 Tm 0.25658 0.74342 0.01312 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.38058 0.11991 0.26056 1.00000
  Cd2 Cd 0.61942 0.88009 0.73944 1.00000
  Cd3 Cd 0.11991 0.38058 0.73944 1.00000
  Cd4 Cd 0.88009 0.61942 0.26056 1.00000
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