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AcMn2Cu2H

Alexandria ALEX

Alex-ID: agm006973390 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcMn2Cu2H
Alex-ID
agm006973390
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
97.98
ų
Cell a
4.2716
Å
Cell b
4.2716
Å
Cell c
5.3699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMn2Cu2H
Ac
1.00 · 16.7%
Mn
2.00 · 33.3%
Cu
2.00 · 33.3%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4687
eV/atom
Formation energy
0.2626
eV/atom
Corrected total energy
-32.4316
eV
Raw total energy
-32.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.4226
Total magnetisation
6.8699
μB

Additional Information

Prototype ID

ABC2D2_29_spg123

Decomposition

AcH2 AcCu2 Cu Mn

Computed at

2024-05-29 09:27:25.083620

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: agm006973390).

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 agm006973390
data_agm006973390
_cell_length_a     4.27163
_cell_length_b     4.27163
_cell_length_c     5.36992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.98373
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.74380 1.00000
  Mn2 Mn 0.50000 0.50000 0.25620 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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