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SrCa2TbAu4

Alexandria ALEX

Alex-ID: agm004804449 · Space group: R-3m (#166)

Basic Information

Formula
SrCa2TbAu4
Alex-ID
agm004804449
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.77
ų
Cell a
5.1860
Å
Cell b
5.1860
Å
Cell c
9.0845
Å
α angle
73.42
°
β angle
73.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2TbAu4
Sr
1.00 · 12.5%
Ca
2.00 · 25.0%
Tb
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.7862
eV/atom
Corrected total energy
-29.7252
eV
Raw total energy
-29.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

CaAu SrAu TbAu

Computed at

2022-07-18 00:48:37.734825

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: agm004804449).

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 agm004804449
data_agm004804449
_cell_length_a     5.18598
_cell_length_b     5.18598
_cell_length_c     9.08452
_cell_angle_alpha  73.41548
_cell_angle_beta   73.41548
_cell_angle_gamma  60.00000
_cell_volume       199.76725
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.75012 0.75012 0.74964 1.00000
  Ca2 Ca 0.24988 0.24988 0.25036 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.38247 0.38247 0.85260 1.00000
  Au2 Au 0.86806 0.86806 0.39583 1.00000
  Au3 Au 0.13194 0.13194 0.60417 1.00000
  Au4 Au 0.61753 0.61753 0.14740 1.00000
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