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Tm16Cd3GaPt4

Alexandria ALEX

Alex-ID: agm020903627 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Tm16Cd3GaPt4
Alex-ID
agm020903627
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
609.37
ų
Cell a
9.5062
Å
Cell b
9.5062
Å
Cell c
9.5062
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm16Cd3GaPt4
Tm
16.00 · 66.7%
Cd
3.00 · 12.5%
Ga
1.00 · 4.2%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.6433
eV/atom
Corrected total energy
-117.1357
eV
Raw total energy
-117.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Tm2Pt Tm3Ga2 Tm4CdPt Tm

Computed at

2025-01-18 00:15:25

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: agm020903627).

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 agm020903627
data_agm020903627
_cell_length_a     9.50625
_cell_length_b     9.50625
_cell_length_c     9.50625
_cell_angle_alpha  60.13926
_cell_angle_beta   60.13926
_cell_angle_gamma  60.13926
_cell_volume       609.36869
_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 0.56537 0.93309 0.56537 1.00000
  Tm2 Tm 0.56537 0.56537 0.93309 1.00000
  Tm3 Tm 0.93309 0.56537 0.56537 1.00000
  Tm4 Tm 0.93646 0.56485 0.93646 1.00000
  Tm5 Tm 0.93646 0.93646 0.56485 1.00000
  Tm6 Tm 0.56485 0.93646 0.93646 1.00000
  Tm7 Tm 0.18920 0.81120 0.18920 1.00000
  Tm8 Tm 0.18920 0.18920 0.81120 1.00000
  Tm9 Tm 0.81120 0.18920 0.18920 1.00000
  Tm10 Tm 0.80900 0.19308 0.80900 1.00000
  Tm11 Tm 0.80900 0.80900 0.19308 1.00000
  Tm12 Tm 0.19308 0.80900 0.80900 1.00000
  Tm13 Tm 0.35272 0.35272 0.35272 1.00000
  Tm14 Tm 0.93475 0.35642 0.35642 1.00000
  Tm15 Tm 0.35642 0.35642 0.93475 1.00000
  Tm16 Tm 0.35642 0.93475 0.35642 1.00000
  Cd1 Cd 0.25419 0.58201 0.58201 1.00000
  Cd2 Cd 0.58201 0.58201 0.25419 1.00000
  Cd3 Cd 0.58201 0.25419 0.58201 1.00000
  Ga1 Ga 0.58656 0.58656 0.58656 1.00000
  Pt1 Pt 0.14486 0.14486 0.14486 1.00000
  Pt2 Pt 0.56904 0.14279 0.14279 1.00000
  Pt3 Pt 0.14279 0.14279 0.56904 1.00000
  Pt4 Pt 0.14279 0.56904 0.14279 1.00000
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