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AcHN

Alexandria ALEX

Alex-ID: agm003604307 · Space group: Pnma (#62)

Basic Information

Formula
AcHN
Alex-ID
agm003604307
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
218.28
ų
Cell a
4.3108
Å
Cell b
6.0435
Å
Cell c
8.3784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHN
Ac
4.00 · 33.3%
H
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4106
eV/atom
Formation energy
-0.5862
eV/atom
Corrected total energy
-68.2365
eV
Raw total energy
-68.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.8161
Total magnetisation
4.0624
μB

Additional Information

Prototype ID

ABC_66_spg62

Decomposition

AcH2N AcN

Computed at

2022-03-07 05:02:55.662514

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: agm003604307).

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 agm003604307
data_agm003604307
_cell_length_a     4.31078
_cell_length_b     6.04352
_cell_length_c     8.37841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.27705
_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 0.75000 0.72708 0.12660 1.00000
  Ac2 Ac 0.25000 0.27292 0.87340 1.00000
  Ac3 Ac 0.75000 0.77292 0.62660 1.00000
  Ac4 Ac 0.25000 0.22708 0.37340 1.00000
  H1 H 0.75000 0.48749 0.39368 1.00000
  H2 H 0.75000 0.01251 0.89368 1.00000
  H3 H 0.25000 0.51251 0.60632 1.00000
  H4 H 0.25000 0.98749 0.10632 1.00000
  N1 N 0.75000 0.98186 0.36318 1.00000
  N2 N 0.25000 0.48186 0.13682 1.00000
  N3 N 0.75000 0.51814 0.86318 1.00000
  N4 N 0.25000 0.01814 0.63682 1.00000
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