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Ac6Fe3H

Alexandria ALEX

Alex-ID: agm006456100 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac6Fe3H
Alex-ID
agm006456100
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
600.67
ų
Cell a
9.3226
Å
Cell b
9.3226
Å
Cell c
7.1106
Å
α angle
90.01
°
β angle
90.01
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Fe3H
Ac
12.00 · 60.0%
Fe
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3098
eV/atom
Formation energy
0.2104
eV/atom
Corrected total energy
-102.3489
eV
Raw total energy
-102.3489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
23.6538
Total magnetisation
3.0248
μB

Additional Information

Prototype ID

AB3C6_793_spg36

Decomposition

Ac Fe AcH2

Computed at

2024-03-04 04:36:00.059202

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: agm006456100).

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 agm006456100
data_agm006456100
_cell_length_a     9.32256
_cell_length_b     9.32256
_cell_length_c     7.11056
_cell_angle_alpha  90.00686
_cell_angle_beta   90.00686
_cell_angle_gamma  103.59459
_cell_volume       600.66589
_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 0.37130 0.29895 0.81030 1.00000
  Ac2 Ac 0.29895 0.37130 0.31030 1.00000
  Ac3 Ac 0.11802 0.55299 0.78256 1.00000
  Ac4 Ac 0.55299 0.11802 0.28256 1.00000
  Ac5 Ac 0.04625 0.95313 0.85922 1.00000
  Ac6 Ac 0.22263 0.77667 0.32963 1.00000
  Ac7 Ac 0.77667 0.22263 0.82963 1.00000
  Ac8 Ac 0.95313 0.04625 0.35922 1.00000
  Ac9 Ac 0.44657 0.88135 0.78246 1.00000
  Ac10 Ac 0.88135 0.44657 0.28246 1.00000
  Ac11 Ac 0.70030 0.62789 0.81042 1.00000
  Ac12 Ac 0.62789 0.70030 0.31042 1.00000
  Fe1 Fe 0.27807 0.05760 0.54418 1.00000
  Fe2 Fe 0.05760 0.27807 0.04418 1.00000
  Fe3 Fe 0.39618 0.60317 0.58438 1.00000
  Fe4 Fe 0.60317 0.39618 0.08438 1.00000
  Fe5 Fe 0.72133 0.94150 0.04441 1.00000
  Fe6 Fe 0.94150 0.72133 0.54441 1.00000
  H1 H 0.21143 0.78832 0.96692 1.00000
  H2 H 0.78832 0.21143 0.46692 1.00000
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