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Ac5Al2CuH

Alexandria ALEX

Alex-ID: agm007123782 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5Al2CuH
Alex-ID
agm007123782
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
538.06
ų
Cell a
9.7160
Å
Cell b
9.7160
Å
Cell c
11.0505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Al2CuH
Ac
10.00 · 55.6%
Al
4.00 · 22.2%
Cu
2.00 · 11.1%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.1962
eV/atom
Corrected total energy
-74.3969
eV
Raw total energy
-74.3969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_779_spg63

Decomposition

AcH2 AcAl2 Ac AcAlCu2

Computed at

2024-03-16 08:12:52.678356

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: agm007123782).

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 agm007123782
data_agm007123782
_cell_length_a     9.71596
_cell_length_b     9.71596
_cell_length_c     11.05052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.94965
_cell_volume       538.05614
_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 0.25600 0.74400 0.90617 1.00000
  Ac2 Ac 0.85093 0.14907 0.09266 1.00000
  Ac3 Ac 0.94510 0.05490 0.40981 1.00000
  Ac4 Ac 0.15328 0.84672 0.22048 1.00000
  Ac5 Ac 0.49777 0.50223 0.66266 1.00000
  Ac6 Ac 0.74400 0.25600 0.40617 1.00000
  Ac7 Ac 0.14907 0.85093 0.59266 1.00000
  Ac8 Ac 0.05490 0.94510 0.90981 1.00000
  Ac9 Ac 0.84672 0.15328 0.72048 1.00000
  Ac10 Ac 0.50223 0.49777 0.16266 1.00000
  Al1 Al 0.66589 0.33411 0.03285 1.00000
  Al2 Al 0.33625 0.66375 0.28201 1.00000
  Al3 Al 0.33411 0.66589 0.53285 1.00000
  Al4 Al 0.66375 0.33625 0.78201 1.00000
  Cu1 Cu 0.57588 0.42412 0.41287 1.00000
  Cu2 Cu 0.42412 0.57588 0.91287 1.00000
  H1 H 0.00097 0.99903 0.15653 1.00000
  H2 H 0.99903 0.00097 0.65653 1.00000
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