Navigation

HEAS Data Platform · Materials Science Database

AcEr5Mg6

Alexandria ALEX

Alex-ID: agm006114418 · Space group: Cmmm (#65)

Basic Information

Formula
AcEr5Mg6
Alex-ID
agm006114418
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.99
ų
Cell a
5.3960
Å
Cell b
7.6574
Å
Cell c
8.5445
Å
α angle
90.00
°
β angle
71.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcEr5Mg6
Ac
1.00 · 8.3%
Mg
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-37.1151
eV
Raw total energy
-37.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er3Mg2 ErMg AcMg2

Computed at

2023-08-31 19:40:53.751673

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: agm006114418).

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 agm006114418
data_agm006114418
_cell_length_a     5.39600
_cell_length_b     7.65741
_cell_length_c     8.54453
_cell_angle_alpha  89.99999
_cell_angle_beta   71.59344
_cell_angle_gamma  90.00000
_cell_volume       334.99253
_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 0.00000 1.00000
  Mg1 Mg 0.82831 0.74055 0.34338 1.00000
  Mg2 Mg 0.82831 0.25945 0.34338 1.00000
  Mg3 Mg 0.50000 0.26242 0.00000 1.00000
  Mg4 Mg 0.50000 0.73758 1.00000 1.00000
  Mg5 Mg 0.17169 0.74055 0.65662 1.00000
  Mg6 Mg 0.17169 0.25945 0.65662 1.00000
  Er1 Er 0.66379 0.50000 0.67243 1.00000
  Er2 Er 0.33077 1.00000 0.33847 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66923 0.00000 0.66153 1.00000
  Er5 Er 0.33621 0.50000 0.32757 1.00000
Get direct link