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MnBe2Se

Alexandria ALEX

Alex-ID: agm002801636 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
MnBe2Se
Alex-ID
agm002801636
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
108.40
ų
Cell a
6.6358
Å
Cell b
6.6358
Å
Cell c
5.2988
Å
α angle
51.23
°
β angle
51.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBe2Se
Be
4.00 · 50.0%
Mn
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8778
eV/atom
Formation energy
0.3721
eV/atom
Corrected total energy
-37.2487
eV
Raw total energy
-37.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7309
Total magnetisation
6.6361
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn6Be7 Mn4Be3 BeSe

Computed at

2016-03-17 04:29:31

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: agm002801636).

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 agm002801636
data_agm002801636
_cell_length_a     6.63576
_cell_length_b     6.63576
_cell_length_c     5.29880
_cell_angle_alpha  51.23288
_cell_angle_beta   51.23288
_cell_angle_gamma  90.00000
_cell_volume       108.40305
_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
  Be1 Be 0.65813 0.12500 0.25000 1.00000
  Be2 Be 0.09187 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.34187 0.75000 1.00000
  Be4 Be 0.87500 0.90813 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
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