Navigation

HEAS Data Platform · Materials Science Database

Ac2MgMnSe6

Alexandria ALEX

Alex-ID: agm004970367 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2MgMnSe6
Alex-ID
agm004970367
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
514.61
ų
Cell a
6.8409
Å
Cell b
7.5157
Å
Cell c
10.0091
Å
α angle
90.00
°
β angle
90.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MgMnSe6
Ac
4.00 · 20.0%
Mg
2.00 · 10.0%
Mn
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-1.3518
eV/atom
Corrected total energy
-106.8843
eV
Raw total energy
-106.8843
eV

Electronic Structure

Indirect band gap
0.0482
eV
Direct band gap
0.0482
eV
DOS at Fermi level
1.5312
Total magnetisation
5.9860
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

MnSe2 MgSe Ac2Se3

Computed at

2022-07-27 00:22:40.590826

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: agm004970367).

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 agm004970367
data_agm004970367
_cell_length_a     6.84091
_cell_length_b     7.51568
_cell_length_c     10.00911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.20010
_cell_angle_gamma  90.00000
_cell_volume       514.60674
_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 0.03684 0.90151 0.24939 1.00000
  Ac2 Ac 0.53684 0.59849 0.74939 1.00000
  Ac3 Ac 0.96316 0.09849 0.75061 1.00000
  Ac4 Ac 0.46316 0.40151 0.25061 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.30628 0.68091 0.04325 1.00000
  Se2 Se 0.80628 0.81909 0.54325 1.00000
  Se3 Se 0.69372 0.31909 0.95675 1.00000
  Se4 Se 0.19372 0.18091 0.45675 1.00000
  Se5 Se 0.32524 0.70150 0.45581 1.00000
  Se6 Se 0.82524 0.79850 0.95581 1.00000
  Se7 Se 0.67476 0.29850 0.54419 1.00000
  Se8 Se 0.17476 0.20150 0.04419 1.00000
  Se9 Se 0.90720 0.50575 0.24080 1.00000
  Se10 Se 0.40720 0.99425 0.74080 1.00000
  Se11 Se 0.09280 0.49425 0.75920 1.00000
  Se12 Se 0.59280 0.00575 0.25920 1.00000
Get direct link