Navigation

HEAS Data Platform · Materials Science Database

Ac8Mn3HBr3

Alexandria ALEX

Alex-ID: agm006720892 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Mn3HBr3
Alex-ID
agm006720892
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
520.63
ų
Cell a
8.6194
Å
Cell b
8.6194
Å
Cell c
9.5012
Å
α angle
63.01
°
β angle
63.01
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Mn3HBr3
Ac
8.00 · 53.3%
Mn
3.00 · 20.0%
H
1.00 · 6.7%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3511
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-72.6985
eV
Raw total energy
-72.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.7673
Total magnetisation
5.8459
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

AcHBr2 AcBr3 Ac Mn

Computed at

2024-02-25 10:19:20

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: agm006720892).

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 agm006720892
data_agm006720892
_cell_length_a     8.61945
_cell_length_b     8.61945
_cell_length_c     9.50124
_cell_angle_alpha  63.01464
_cell_angle_beta   63.01471
_cell_angle_gamma  59.98543
_cell_volume       520.62682
_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 0.73433 0.73433 0.79626 1.00000
  Ac2 Ac 0.26567 0.26567 0.20374 1.00000
  Ac3 Ac 0.23455 0.73161 0.79936 1.00000
  Ac4 Ac 0.76545 0.26839 0.20064 1.00000
  Ac5 Ac 0.73162 0.23456 0.79936 1.00000
  Ac6 Ac 0.26838 0.76544 0.20064 1.00000
  Ac7 Ac 0.23584 0.23584 0.79862 1.00000
  Ac8 Ac 0.76416 0.76416 0.20138 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.50000 1.00000
Get direct link