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CaDy4ThAg2

Alexandria ALEX

Alex-ID: agm012769574 · Space group: C2/m (#12)

Basic Information

Formula
CaDy4ThAg2
Alex-ID
agm012769574
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.78
ų
Cell a
6.5217
Å
Cell b
6.5217
Å
Cell c
6.6041
Å
α angle
79.65
°
β angle
79.65
°
γ angle
119.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy4ThAg2
Ca
1.00 · 12.5%
Dy
4.00 · 50.0%
Th
1.00 · 12.5%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-33.8983
eV
Raw total energy
-33.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
10.8982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1337_spg12

Decomposition

Dy2Th Ca5Ag3 DyAg Dy

Computed at

2024-06-29 01:10:44.731060

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: agm012769574).

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 agm012769574
data_agm012769574
_cell_length_a     6.52167
_cell_length_b     6.52167
_cell_length_c     6.60411
_cell_angle_alpha  79.65357
_cell_angle_beta   79.65357
_cell_angle_gamma  118.99782
_cell_volume       229.78010
_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
  Dy1 Dy 0.48012 0.04325 0.24424 1.00000
  Dy2 Dy 0.51988 0.95675 0.75576 1.00000
  Dy3 Dy 0.95675 0.51988 0.75576 1.00000
  Dy4 Dy 0.04325 0.48012 0.24424 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
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