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Ca2Tb4Y5

Alexandria ALEX

Alex-ID: agm005667995 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tb4Y5
Alex-ID
agm005667995
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.45
ų
Cell a
9.3926
Å
Cell b
9.3926
Å
Cell c
7.1044
Å
α angle
101.42
°
β angle
99.38
°
γ angle
136.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb4Y5
Ca
2.00 · 18.2%
Tb
4.00 · 36.4%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
0.2184
eV/atom
Corrected total energy
-52.4466
eV
Raw total energy
-52.4466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

Tb2Y7 Tb5Y Ca

Computed at

2023-06-21 11:41:32.788832

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: agm005667995).

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 agm005667995
data_agm005667995
_cell_length_a     9.39255
_cell_length_b     9.39255
_cell_length_c     7.10443
_cell_angle_alpha  101.42356
_cell_angle_beta   99.37599
_cell_angle_gamma  136.63247
_cell_volume       375.44658
_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 0.08728 0.29116 0.37845 1.00000
  Ca2 Ca 0.91272 0.70884 0.62155 1.00000
  Tb1 Tb 0.41541 0.27318 0.68859 1.00000
  Tb2 Tb 0.58459 0.72682 0.31141 1.00000
  Tb3 Tb 0.22426 0.70575 0.93001 1.00000
  Tb4 Tb 0.77574 0.29425 0.06999 1.00000
  Y1 Y 0.39239 0.22260 0.15154 1.00000
  Y2 Y 0.60761 0.77740 0.84846 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.92894 0.75914 0.15154 1.00000
  Y5 Y 0.07106 0.24086 0.84846 1.00000
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