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Ca2Ce3ErAs6

Alexandria ALEX

Alex-ID: agm033112953 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ce3ErAs6
Alex-ID
agm033112953
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.53
ų
Cell a
9.3662
Å
Cell b
9.3662
Å
Cell c
8.3766
Å
α angle
78.08
°
β angle
101.92
°
γ angle
153.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce3ErAs6
Ca
2.00 · 16.7%
Ce
3.00 · 25.0%
Er
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3539
eV/atom
Corrected total energy
-70.5121
eV
Raw total energy
-70.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.8027
Total magnetisation
1.1003
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

CaCe2(ErAs2)3 CaCeAs2 CaCe2As3

Computed at

2025-02-06 22:38:56

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: agm033112953).

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 agm033112953
data_agm033112953
_cell_length_a     9.36620
_cell_length_b     9.36620
_cell_length_c     8.37664
_cell_angle_alpha  78.07933
_cell_angle_beta   101.92067
_cell_angle_gamma  153.93649
_cell_volume       315.52767
_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
  Ca1 Ca 0.83366 0.16634 0.16681 1.00000
  Ca2 Ca 0.16634 0.83366 0.83319 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83192 0.16808 0.66756 1.00000
  Ce3 Ce 0.16808 0.83192 0.33244 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33487 0.66513 0.42598 1.00000
  As2 As 0.66352 0.33648 0.09029 1.00000
  As3 As 0.66513 0.33487 0.57402 1.00000
  As4 As 0.99734 0.00266 0.74443 1.00000
  As5 As 0.00266 0.99734 0.25557 1.00000
  As6 As 0.33648 0.66352 0.90971 1.00000
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