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CaTmAl2Au5

Alexandria ALEX

Alex-ID: agm005172129 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTmAl2Au5
Alex-ID
agm005172129
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
182.35
ų
Cell a
4.5894
Å
Cell b
4.5894
Å
Cell c
8.6577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTmAl2Au5
Ca
1.00 · 11.1%
Tm
1.00 · 11.1%
Al
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-35.4953
eV
Raw total energy
-35.4953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Tm2(AlAu3)3 Ca10Al17Au27 TmAu2 Al2Au

Computed at

2023-01-06 12:59:30.746603

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: agm005172129).

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 agm005172129
data_agm005172129
_cell_length_a     4.58940
_cell_length_b     4.58940
_cell_length_c     8.65775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.35446
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.14615 1.00000
  Al2 Al 0.50000 0.50000 0.85385 1.00000
  Au1 Au 0.00000 0.50000 0.26570 1.00000
  Au2 Au 0.50000 0.00000 0.26570 1.00000
  Au3 Au 0.00000 0.50000 0.73430 1.00000
  Au4 Au 0.50000 0.00000 0.73430 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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