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CeDy(ErAs2)2

Alexandria ALEX

Alex-ID: agm091589079 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CeDy(ErAs2)2
Alex-ID
agm091589079
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.24
ų
Cell a
7.1376
Å
Cell b
7.1376
Å
Cell c
4.1257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(ErAs2)2
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%
Er
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.4970
eV/atom
Corrected total energy
-50.2374
eV
Raw total energy
-50.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.1693
Total magnetisation
0.5349
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

CeDy2As3 DyEr3As4 CeAs

Computed at

2025-06-30 13:59:02

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: agm091589079).

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 agm091589079
data_agm091589079
_cell_length_a     7.13757
_cell_length_b     7.13757
_cell_length_c     4.12573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.40935
_cell_volume       198.23986
_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 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  As1 As 0.25257 0.25257 0.00000 1.00000
  As2 As 0.74743 0.74743 0.00000 1.00000
  As3 As 0.74925 0.25075 0.50000 1.00000
  As4 As 0.25075 0.74925 0.50000 1.00000
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