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Ca2Tb5Dy4

Alexandria ALEX

Alex-ID: agm005668272 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Tb5Dy4
Alex-ID
agm005668272
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.97
ų
Cell a
8.0797
Å
Cell b
9.4681
Å
Cell c
9.5352
Å
α angle
73.62
°
β angle
139.65
°
γ angle
126.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Dy4
Ca
2.00 · 18.2%
Tb
5.00 · 45.5%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-44.7362
eV
Raw total energy
-44.7362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

TbDy5 Tb5Dy Ca

Computed at

2023-06-21 12:23:37.882203

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: agm005668272).

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 agm005668272
data_agm005668272
_cell_length_a     8.07967
_cell_length_b     9.46811
_cell_length_c     9.53523
_cell_angle_alpha  73.61688
_cell_angle_beta   139.65017
_cell_angle_gamma  126.05726
_cell_volume       361.96776
_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 0.22752 0.27213 0.31912 1.00000
  Ca2 Ca 0.77248 0.72787 0.68088 1.00000
  Tb1 Tb 0.33136 0.18707 0.04755 1.00000
  Tb2 Tb 0.66864 0.81293 0.95245 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.93374 0.54193 0.12655 1.00000
  Tb5 Tb 0.06626 0.45807 0.87345 1.00000
  Dy1 Dy 0.11665 0.35475 0.59141 1.00000
  Dy2 Dy 0.88335 0.64525 0.40859 1.00000
  Dy3 Dy 0.58708 0.90763 0.22584 1.00000
  Dy4 Dy 0.41292 0.09237 0.77416 1.00000
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