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Ce2ErAs3

Alexandria ALEX

Alex-ID: agm005654613 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2ErAs3
Alex-ID
agm005654613
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.24
ų
Cell a
4.1780
Å
Cell b
4.1780
Å
Cell c
9.3168
Å
α angle
102.95
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErAs3
Ce
2.00 · 33.3%
Er
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.4440
eV/atom
Corrected total energy
-39.0433
eV
Raw total energy
-39.0433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.9036
Total magnetisation
1.3820
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CeEr5As6 CeAs

Computed at

2023-08-26 18:20:43.915141

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: agm005654613).

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 agm005654613
data_agm005654613
_cell_length_a     4.17797
_cell_length_b     4.17796
_cell_length_c     9.31683
_cell_angle_alpha  102.95171
_cell_angle_beta   102.95108
_cell_angle_gamma  90.00325
_cell_volume       154.24297
_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 0.10020 0.10149 0.20576 1.00000
  Ce2 Ce 0.76841 0.76970 0.54218 1.00000
  Er1 Er 0.43407 0.43588 0.87392 1.00000
  As1 As 0.93407 0.93588 0.87393 1.00000
  As2 As 0.26976 0.27105 0.54490 1.00000
  As3 As 0.59884 0.60012 0.20305 1.00000
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