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Mn5Be24

Alexandria ALEX

Alex-ID: agm003238577 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Mn5Be24
Alex-ID
agm003238577
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
242.01
ų
Cell a
6.7996
Å
Cell b
6.7996
Å
Cell c
6.7996
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Be24
Be
24.00 · 82.8%
Mn
5.00 · 17.2%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.1393
eV/atom
Corrected total energy
-139.3174
eV
Raw total energy
-139.3174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3418
Total magnetisation
4.8415
μB

Additional Information

Prototype ID

A5B24_12_spg217

Decomposition

MnBe12 MnBe2

Computed at

2021-12-14 23:09:15.162845

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: agm003238577).

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 agm003238577
data_agm003238577
_cell_length_a     6.79961
_cell_length_b     6.79961
_cell_length_c     6.79961
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47120
_cell_angle_gamma  109.47120
_cell_volume       242.00869
_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 0.18804 0.37115 1.00000 1.00000
  Be2 Be 0.37115 0.18804 1.00000 1.00000
  Be3 Be 0.81196 0.81196 0.18312 1.00000
  Be4 Be 0.62885 0.62885 0.81688 1.00000
  Be5 Be 0.81196 0.18312 0.81196 1.00000
  Be6 Be 0.62885 0.81688 0.62885 1.00000
  Be7 Be 0.37115 1.00000 0.18804 1.00000
  Be8 Be 0.18804 1.00000 0.37115 1.00000
  Be9 Be 1.00000 0.37115 0.18804 1.00000
  Be10 Be 1.00000 0.18804 0.37115 1.00000
  Be11 Be 0.81688 0.62885 0.62885 1.00000
  Be12 Be 0.18312 0.81196 0.81196 1.00000
  Be13 Be 0.68565 0.38881 1.00000 1.00000
  Be14 Be 0.38881 0.68565 1.00000 1.00000
  Be15 Be 0.31435 0.31435 0.70316 1.00000
  Be16 Be 0.61119 0.61119 0.29684 1.00000
  Be17 Be 0.31435 0.70316 0.31435 1.00000
  Be18 Be 0.61119 0.29684 0.61119 1.00000
  Be19 Be 0.38881 1.00000 0.68565 1.00000
  Be20 Be 0.68565 1.00000 0.38881 1.00000
  Be21 Be 1.00000 0.38881 0.68565 1.00000
  Be22 Be 1.00000 0.68565 0.38881 1.00000
  Be23 Be 0.29684 0.61119 0.61119 1.00000
  Be24 Be 0.70316 0.31435 0.31435 1.00000
  Mn1 Mn 0.00000 0.62716 0.00000 1.00000
  Mn2 Mn 0.62716 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.62716 1.00000
  Mn4 Mn 0.37284 0.37284 0.37284 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
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