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AcAlRhN

Alexandria ALEX

Alex-ID: agm005209930 · Space group: P4/nmm (#129)

Basic Information

Formula
AcAlRhN
Alex-ID
agm005209930
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
149.18
ų
Cell a
4.1954
Å
Cell b
4.1954
Å
Cell c
8.4753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlRhN
Ac
2.00 · 25.0%
Al
2.00 · 25.0%
Rh
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.1103
eV/atom
Corrected total energy
-55.1984
eV
Raw total energy
-55.1984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2273
eV
DOS at Fermi level
2.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_85_spg129

Decomposition

AcN AlRh

Computed at

2022-07-10 15:23:16.840254

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: agm005209930).

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 agm005209930
data_agm005209930
_cell_length_a     4.19541
_cell_length_b     4.19541
_cell_length_c     8.47534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.17820
_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 0.50000 0.83687 1.00000
  Ac2 Ac 0.50000 0.00000 0.16313 1.00000
  Al1 Al 0.00000 0.50000 0.35351 1.00000
  Al2 Al 0.50000 0.00000 0.64649 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.86832 1.00000
  N2 N 0.00000 0.50000 0.13168 1.00000
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