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Ac2CeErAs4

Alexandria ALEX

Alex-ID: agm004862452 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac2CeErAs4
Alex-ID
agm004862452
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
233.01
ų
Cell a
4.3508
Å
Cell b
7.5532
Å
Cell c
7.5169
Å
α angle
70.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CeErAs4
Ac
2.00 · 25.0%
Ce
1.00 · 12.5%
Er
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.4447
eV/atom
Corrected total energy
-48.8697
eV
Raw total energy
-48.8697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
6.1419
Total magnetisation
0.6215
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeEr5As6 CeAs AcAs

Computed at

2022-07-13 06:01:34.281737

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: agm004862452).

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 agm004862452
data_agm004862452
_cell_length_a     4.35078
_cell_length_b     7.55315
_cell_length_c     7.51692
_cell_angle_alpha  70.60831
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       233.00842
_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
  Ac1 Ac 0.00000 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.72711 0.75490 1.00000
  As2 As 1.00000 0.27289 0.24510 1.00000
  As3 As 0.50000 0.72591 0.26015 1.00000
  As4 As 0.50000 0.27410 0.73984 1.00000
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