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CeDy3Tm2

Alexandria ALEX

Alex-ID: agm003415331 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CeDy3Tm2
Alex-ID
agm003415331
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
376.91
ų
Cell a
6.2414
Å
Cell b
7.9943
Å
Cell c
7.9943
Å
α angle
70.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3Tm2
Ce
2.00 · 16.7%
Dy
6.00 · 50.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
0.2475
eV/atom
Corrected total energy
-54.4057
eV
Raw total energy
-54.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
24.0369
Total magnetisation
2.1623
μB

Additional Information

Prototype ID

AB2C3_1048_spg36

Decomposition

Dy5Tm DyTm5 Ce

Computed at

2022-02-12 20:01:01.153275

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: agm003415331).

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 agm003415331
data_agm003415331
_cell_length_a     6.24138
_cell_length_b     7.99432
_cell_length_c     7.99432
_cell_angle_alpha  70.89432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.91001
_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
  Ce1 Ce 0.78532 0.82591 0.82591 1.00000
  Ce2 Ce 0.28532 0.17409 0.17409 1.00000
  Dy1 Dy 0.10944 0.87723 0.51370 1.00000
  Dy2 Dy 0.60944 0.48630 0.12277 1.00000
  Dy3 Dy 0.10944 0.51370 0.87723 1.00000
  Dy4 Dy 0.60944 0.12277 0.48630 1.00000
  Dy5 Dy 0.31553 0.91965 0.91965 1.00000
  Dy6 Dy 0.81553 0.08035 0.08035 1.00000
  Tm1 Tm 0.56915 0.74289 0.37800 1.00000
  Tm2 Tm 0.06915 0.62200 0.25711 1.00000
  Tm3 Tm 0.56915 0.37800 0.74289 1.00000
  Tm4 Tm 0.06915 0.25711 0.62200 1.00000
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