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AcCe(PrAs2)2

Alexandria ALEX

Alex-ID: agm079076958 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AcCe(PrAs2)2
Alex-ID
agm079076958
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.20
ų
Cell a
7.5269
Å
Cell b
7.5269
Å
Cell c
4.3449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe(PrAs2)2
Ac
1.00 · 12.5%
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.4681
eV/atom
Corrected total energy
-49.9527
eV
Raw total energy
-49.9527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.2802
Total magnetisation
0.5637
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

CePr2As3 AcAs

Computed at

2025-07-01 15:56:17

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: agm079076958).

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 agm079076958
data_agm079076958
_cell_length_a     7.52686
_cell_length_b     7.52686
_cell_length_c     4.34488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.38206
_cell_volume       232.20275
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  As1 As 0.23572 0.23572 0.50000 1.00000
  As2 As 0.76428 0.76428 0.50000 1.00000
  As3 As 0.75721 0.24279 0.00000 1.00000
  As4 As 0.24279 0.75721 0.00000 1.00000
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