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Ac2PrAs3

Alexandria ALEX

Alex-ID: agm005654061 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ac2PrAs3
Alex-ID
agm005654061
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
759.03
ų
Cell a
7.7461
Å
Cell b
7.7461
Å
Cell c
14.1434
Å
α angle
100.52
°
β angle
100.52
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrAs3
Ac
8.00 · 33.3%
Pr
4.00 · 16.7%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.4749
eV/atom
Corrected total energy
-143.1956
eV
Raw total energy
-143.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.7645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

PrAs AcAs

Computed at

2023-08-07 04:49:11.644899

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: agm005654061).

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 agm005654061
data_agm005654061
_cell_length_a     7.74606
_cell_length_b     7.74606
_cell_length_c     14.14343
_cell_angle_alpha  100.51822
_cell_angle_beta   100.51822
_cell_angle_gamma  109.47377
_cell_volume       759.03222
_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 0.99956 0.49956 0.99912 1.00000
  Ac2 Ac 0.41700 0.41700 0.83399 1.00000
  Ac3 Ac 0.83300 0.33300 0.66601 1.00000
  Ac4 Ac 0.25044 0.25044 0.50088 1.00000
  Ac5 Ac 0.74956 0.74956 0.49912 1.00000
  Ac6 Ac 0.66700 0.16700 0.33399 1.00000
  Ac7 Ac 0.58300 0.58300 0.16601 1.00000
  Ac8 Ac 0.50044 0.00044 0.00088 1.00000
  Pr1 Pr 0.91652 0.91652 0.83303 1.00000
  Pr2 Pr 0.33348 0.83348 0.66697 1.00000
  Pr3 Pr 0.16652 0.66652 0.33303 1.00000
  Pr4 Pr 0.08348 0.08348 0.16697 1.00000
  As1 As 0.16528 0.67355 0.83009 1.00000
  As2 As 0.66481 0.15654 0.83009 1.00000
  As3 As 0.08472 0.07645 0.66991 1.00000
  As4 As 0.58519 0.59346 0.66991 1.00000
  As5 As 0.00891 0.50891 0.50000 1.00000
  As6 As 0.49109 0.99109 0.50000 1.00000
  As7 As 0.40654 0.41481 0.33009 1.00000
  As8 As 0.92355 0.91528 0.33009 1.00000
  As9 As 0.84346 0.33519 0.16991 1.00000
  As10 As 0.32645 0.83472 0.16991 1.00000
  As11 As 0.24109 0.24109 0.00000 1.00000
  As12 As 0.75891 0.75891 1.00000 1.00000
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