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CaTb(ErIn2)2

Alexandria ALEX

Alex-ID: agm034754362 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTb(ErIn2)2
Alex-ID
agm034754362
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.03
ų
Cell a
5.3489
Å
Cell b
5.3489
Å
Cell c
7.4806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb(ErIn2)2
Ca
1.00 · 12.5%
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4332
eV/atom
Corrected total energy
-30.3040
eV
Raw total energy
-30.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

TbErIn2 TbEr2In3 Ca2ErIn3

Computed at

2025-03-10 16:20:36

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: agm034754362).

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 agm034754362
data_agm034754362
_cell_length_a     5.34895
_cell_length_b     5.34895
_cell_length_c     7.48057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.02850
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.75579 1.00000
  In2 In 0.50000 0.00000 0.24421 1.00000
  In3 In 0.00000 0.50000 0.75579 1.00000
  In4 In 0.00000 0.50000 0.24421 1.00000
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