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Tm3CdPt4

Alexandria ALEX

Alex-ID: agm006066331 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm3CdPt4
Alex-ID
agm006066331
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
316.53
ų
Cell a
4.8250
Å
Cell b
6.7994
Å
Cell c
9.6479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3CdPt4
Tm
6.00 · 37.5%
Pt
8.00 · 50.0%
Cd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.0675
eV/atom
Corrected total energy
-94.4608
eV
Raw total energy
-94.4608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Cd4Pt Tm3Pt4 TmPt

Computed at

2023-09-20 14:51:53.956753

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: agm006066331).

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 agm006066331
data_agm006066331
_cell_length_a     4.82504
_cell_length_b     6.79944
_cell_length_c     9.64793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.52504
_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 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50041 0.00000 0.75000 1.00000
  Tm4 Tm 0.49959 0.00000 0.25000 1.00000
  Tm5 Tm 0.50040 0.50000 0.75000 1.00000
  Tm6 Tm 0.49960 0.50000 0.25000 1.00000
  Pt1 Pt 0.50000 0.75547 0.00000 1.00000
  Pt2 Pt 0.50000 0.75547 0.50000 1.00000
  Pt3 Pt 0.50000 0.24453 0.00000 1.00000
  Pt4 Pt 0.50000 0.24453 0.50000 1.00000
  Pt5 Pt 0.00063 0.75536 0.75000 1.00000
  Pt6 Pt 0.99937 0.75536 0.25000 1.00000
  Pt7 Pt 0.99937 0.24464 0.25000 1.00000
  Pt8 Pt 0.00063 0.24464 0.75000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
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