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CaDyTm

Alexandria ALEX

Alex-ID: agm005667775 · Space group: C2/m (#12)

Basic Information

Formula
CaDyTm
Alex-ID
agm005667775
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.87
ų
Cell a
3.6204
Å
Cell b
6.2741
Å
Cell c
10.4666
Å
α angle
84.19
°
β angle
121.24
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyTm
Ca
2.00 · 33.3%
Dy
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-21.7145
eV
Raw total energy
-21.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.3763
Total magnetisation
1.0251
μB

Additional Information

Prototype ID

ABC_7764_spg12

Decomposition

Dy5Tm DyTm5 Ca

Computed at

2023-06-17 02:02:15.823659

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: agm005667775).

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 agm005667775
data_agm005667775
_cell_length_a     3.62045
_cell_length_b     6.27412
_cell_length_c     10.46664
_cell_angle_alpha  84.18745
_cell_angle_beta   121.23693
_cell_angle_gamma  90.08341
_cell_volume       201.87455
_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 0.25193 0.25005 0.50102 1.00000
  Ca2 Ca 0.74807 0.74995 0.49898 1.00000
  Dy1 Dy 0.22832 0.14161 0.15219 1.00000
  Dy2 Dy 0.77168 0.85839 0.84781 1.00000
  Tm1 Tm 0.27093 0.35975 0.84702 1.00000
  Tm2 Tm 0.72907 0.64025 0.15298 1.00000
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