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Ca2Tb5Y4

Alexandria ALEX

Alex-ID: agm005667986 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Tb5Y4
Alex-ID
agm005667986
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.88
ų
Cell a
9.1808
Å
Cell b
8.7781
Å
Cell c
10.6178
Å
α angle
59.64
°
β angle
141.32
°
γ angle
136.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Y4
Ca
2.00 · 18.2%
Tb
5.00 · 45.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
0.1209
eV/atom
Corrected total energy
-51.6877
eV
Raw total energy
-51.6877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4850
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B4C5_296_spg12

Decomposition

Tb2Y7 Tb5Y Ca

Computed at

2023-06-24 05:56:04.585272

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: agm005667986).

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 agm005667986
data_agm005667986
_cell_length_a     9.18082
_cell_length_b     8.77810
_cell_length_c     10.61779
_cell_angle_alpha  59.64471
_cell_angle_beta   141.31810
_cell_angle_gamma  136.19082
_cell_volume       366.88250
_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 0.24424 0.30225 0.31922 1.00000
  Ca2 Ca 0.75576 0.69775 0.68078 1.00000
  Tb1 Tb 0.26555 0.11773 0.02484 1.00000
  Tb2 Tb 0.73445 0.88227 0.97516 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.91200 0.53265 0.13233 1.00000
  Tb5 Tb 0.08800 0.46735 0.86767 1.00000
  Y1 Y 0.18030 0.39661 0.63015 1.00000
  Y2 Y 0.81970 0.60339 0.36985 1.00000
  Y3 Y 0.62981 0.92947 0.24568 1.00000
  Y4 Y 0.37019 0.07053 0.75432 1.00000
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