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Ca4TbY2Sc

Alexandria ALEX

Alex-ID: agm012820171 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca4TbY2Sc
Alex-ID
agm012820171
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
276.28
ų
Cell a
5.7990
Å
Cell b
5.7990
Å
Cell c
8.2156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TbY2Sc
Ca
4.00 · 50.0%
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.2108
eV/atom
Corrected total energy
-30.2120
eV
Raw total energy
-30.2120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.6783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_780_spg5

Decomposition

Tb2Y7 Tb5Y Ca Sc

Computed at

2024-06-24 11:42:26.839904

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: agm012820171).

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 agm012820171
data_agm012820171
_cell_length_a     5.79905
_cell_length_b     5.79905
_cell_length_c     8.21557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.28106
_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 0.50000 0.75667 1.00000
  Ca2 Ca 0.00000 0.50000 0.24333 1.00000
  Ca3 Ca 0.50000 0.00000 0.24333 1.00000
  Ca4 Ca 0.50000 0.00000 0.75667 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
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