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CaTmAl2Ag5

Alexandria ALEX

Alex-ID: agm005171099 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTmAl2Ag5
Alex-ID
agm005171099
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.51
ų
Cell a
4.5101
Å
Cell b
4.5101
Å
Cell c
9.0710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTmAl2Ag5
Ca
1.00 · 11.1%
Tm
1.00 · 11.1%
Al
2.00 · 22.2%
Ag
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.1909
eV/atom
Corrected total energy
-29.9388
eV
Raw total energy
-29.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

Ca2(AlAg3)3 TmAg4 TmAl2Ag Ca2Ag7

Computed at

2023-01-06 12:56:33.309336

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: agm005171099).

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 agm005171099
data_agm005171099
_cell_length_a     4.51008
_cell_length_b     4.51008
_cell_length_c     9.07097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.51126
_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 0.13743 1.00000
  Al2 Al 0.50000 0.50000 0.86257 1.00000
  Ag1 Ag 0.00000 0.50000 0.27281 1.00000
  Ag2 Ag 0.50000 0.00000 0.27281 1.00000
  Ag3 Ag 0.00000 0.50000 0.72719 1.00000
  Ag4 Ag 0.50000 0.00000 0.72719 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
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