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Ce2Dy5Tm6

Alexandria ALEX

Alex-ID: agm005669992 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2Dy5Tm6
Alex-ID
agm005669992
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
811.45
ų
Cell a
3.5024
Å
Cell b
11.2989
Å
Cell c
20.5047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy5Tm6
Ce
4.00 · 15.4%
Dy
10.00 · 38.5%
Tm
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
0.1290
eV/atom
Corrected total energy
-120.0760
eV
Raw total energy
-120.0760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
45.9563
Total magnetisation
2.4653
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Dy5Tm DyTm5 Ce

Computed at

2023-06-19 21:40:14.459043

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: agm005669992).

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 agm005669992
data_agm005669992
_cell_length_a     3.50245
_cell_length_b     11.29895
_cell_length_c     20.50474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.45408
_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 0.00000 0.31046 0.26429 1.00000
  Ce2 Ce 0.00000 0.68954 0.73571 1.00000
  Ce3 Ce 0.00000 0.81046 0.23571 1.00000
  Ce4 Ce 0.00000 0.18954 0.76429 1.00000
  Dy1 Dy 0.50000 0.31275 0.42115 1.00000
  Dy2 Dy 0.50000 0.68725 0.57885 1.00000
  Dy3 Dy 0.50000 0.81275 0.07885 1.00000
  Dy4 Dy 0.50000 0.18725 0.92115 1.00000
  Dy5 Dy 0.50000 0.56437 0.29414 1.00000
  Dy6 Dy 0.50000 0.43563 0.70586 1.00000
  Dy7 Dy 0.50000 0.06437 0.20586 1.00000
  Dy8 Dy 0.50000 0.93563 0.79414 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.06555 0.35290 1.00000
  Tm2 Tm 0.00000 0.93445 0.64710 1.00000
  Tm3 Tm 0.00000 0.56555 0.14710 1.00000
  Tm4 Tm 0.00000 0.43445 0.85290 1.00000
  Tm5 Tm 0.50000 0.31526 0.12370 1.00000
  Tm6 Tm 0.50000 0.68474 0.87630 1.00000
  Tm7 Tm 0.50000 0.81526 0.37630 1.00000
  Tm8 Tm 0.50000 0.18474 0.62370 1.00000
  Tm9 Tm 0.00000 0.58367 0.43822 1.00000
  Tm10 Tm 0.00000 0.41633 0.56178 1.00000
  Tm11 Tm 0.00000 0.08367 0.06178 1.00000
  Tm12 Tm 0.00000 0.91633 0.93822 1.00000
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