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CeDy2ErTm5

Alexandria ALEX

Alex-ID: agm005167102 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CeDy2ErTm5
Alex-ID
agm005167102
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
564.30
ų
Cell a
5.6194
Å
Cell b
10.9792
Å
Cell c
9.4614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2ErTm5
Ce
2.00 · 11.1%
Dy
4.00 · 22.2%
Er
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-81.0126
eV
Raw total energy
-81.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
30.1686
Total magnetisation
-1.0890
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

ErTm5 Dy7Er2 Dy5Tm Ce

Computed at

2023-01-24 00:28:32.891304

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: agm005167102).

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 agm005167102
data_agm005167102
_cell_length_a     5.61940
_cell_length_b     10.97921
_cell_length_c     9.46139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.82757
_cell_volume       564.29717
_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 0.80804 0.61609 0.51933 1.00000
  Ce2 Ce 0.19196 0.38391 0.01933 1.00000
  Dy1 Dy 0.88677 0.77354 0.82127 1.00000
  Dy2 Dy 0.13371 0.26741 0.70691 1.00000
  Dy3 Dy 0.11323 0.22646 0.32127 1.00000
  Dy4 Dy 0.86629 0.73259 0.20691 1.00000
  Er1 Er 0.59676 0.19351 0.92797 1.00000
  Er2 Er 0.40324 0.80649 0.42797 1.00000
  Tm1 Tm 0.39435 0.78869 0.04304 1.00000
  Tm2 Tm 0.73350 0.46701 0.83337 1.00000
  Tm3 Tm 0.47155 0.94310 0.74516 1.00000
  Tm4 Tm 0.30693 0.61386 0.71412 1.00000
  Tm5 Tm 0.98567 0.97135 0.51280 1.00000
  Tm6 Tm 0.60565 0.21131 0.54304 1.00000
  Tm7 Tm 0.26650 0.53299 0.33337 1.00000
  Tm8 Tm 0.52845 0.05690 0.24516 1.00000
  Tm9 Tm 0.69307 0.38614 0.21412 1.00000
  Tm10 Tm 0.01433 0.02865 0.01280 1.00000
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