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CaTb2Y3

Alexandria ALEX

Alex-ID: agm012603571 · Space group: Imma (#74)

Basic Information

Formula
CaTb2Y3
Alex-ID
agm012603571
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
400.26
ų
Cell a
9.5699
Å
Cell b
9.5699
Å
Cell c
9.5699
Å
α angle
149.23
°
β angle
114.93
°
γ angle
73.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2Y3
Ca
2.00 · 16.7%
Tb
4.00 · 33.3%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-60.5296
eV
Raw total energy
-60.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
20.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1013_spg15

Decomposition

Tb2Y7 Tb5Y Ca

Computed at

2025-04-13 13:53:04

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: agm012603571).

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 agm012603571
data_agm012603571
_cell_length_a     9.56994
_cell_length_b     9.56994
_cell_length_c     9.56994
_cell_angle_alpha  149.23258
_cell_angle_beta   114.92981
_cell_angle_gamma  73.69451
_cell_volume       400.26461
_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 0.58386 0.33386 0.25000 1.00000
  Ca2 Ca 0.41614 0.66614 0.75000 1.00000
  Tb1 Tb 0.91438 0.66438 0.25000 1.00000
  Tb2 Tb 0.24743 0.99743 0.25000 1.00000
  Tb3 Tb 0.08562 0.33562 0.75000 1.00000
  Tb4 Tb 0.75257 0.00257 0.75000 1.00000
  Y1 Y 0.67710 0.16359 0.51351 1.00000
  Y2 Y 0.84993 0.83641 0.01351 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.32290 0.83641 0.48649 1.00000
  Y5 Y 0.50000 0.50000 0.00000 1.00000
  Y6 Y 0.15007 0.16359 0.98649 1.00000
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