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ReAsP

Alexandria ALEX

Alex-ID: agm003598705 · Space group: P2_1/c (#14)

Basic Information

Formula
ReAsP
Alex-ID
agm003598705
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
199.91
ų
Cell a
6.2450
Å
Cell b
6.1951
Å
Cell c
6.1888
Å
α angle
123.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAsP
Re
4.00 · 33.3%
As
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.1605
eV/atom
Corrected total energy
-91.9555
eV
Raw total energy
-91.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
7.7562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_502_spg14

Decomposition

Re3As7 Re3P4 As

Computed at

2022-03-09 14:15:41.854055

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: agm003598705).

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 agm003598705
data_agm003598705
_cell_length_a     6.24496
_cell_length_b     6.19507
_cell_length_c     6.18879
_cell_angle_alpha  123.39159
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.90831
_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
  Re1 Re 0.00462 0.25899 0.26502 1.00000
  Re2 Re 0.49538 0.75899 0.26502 1.00000
  Re3 Re 0.99538 0.74101 0.73498 1.00000
  Re4 Re 0.50462 0.24101 0.73498 1.00000
  As1 As 0.62016 0.32501 0.16687 1.00000
  As2 As 0.37984 0.67499 0.83313 1.00000
  As3 As 0.87984 0.82501 0.16687 1.00000
  As4 As 0.12016 0.17499 0.83313 1.00000
  P1 P 0.63655 0.84335 0.66398 1.00000
  P2 P 0.36345 0.15665 0.33602 1.00000
  P3 P 0.13655 0.65665 0.33602 1.00000
  P4 P 0.86345 0.34335 0.66398 1.00000
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