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CaTb2TmAg4

Alexandria ALEX

Alex-ID: agm048827962 · Space group: P4/mmm (#123)

Basic Information

Formula
CaTb2TmAg4
Alex-ID
agm048827962
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.23
ų
Cell a
5.1523
Å
Cell b
5.1523
Å
Cell c
7.2788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2TmAg4
Ca
1.00 · 12.5%
Tb
2.00 · 25.0%
Tm
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3207
eV/atom
Corrected total energy
-29.7091
eV
Raw total energy
-29.7091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Tb4TmAg5 TbTm2Ag3 CaAg

Computed at

2025-03-25 04:54:59

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: agm048827962).

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 agm048827962
data_agm048827962
_cell_length_a     5.15230
_cell_length_b     5.15230
_cell_length_c     7.27882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.22527
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.76063 1.00000
  Ag2 Ag 0.50000 0.00000 0.23937 1.00000
  Ag3 Ag 0.00000 0.50000 0.23937 1.00000
  Ag4 Ag 0.00000 0.50000 0.76063 1.00000
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