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MnBe

Alexandria ALEX

Alex-ID: agm004450436 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
MnBe
Alex-ID
agm004450436
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
146.13
ų
Cell a
4.1971
Å
Cell b
4.2632
Å
Cell c
8.1666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBe
Mn
8.00 · 50.0%
Be
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-104.0846
eV
Raw total energy
-104.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0961
eV
DOS at Fermi level
11.2805
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB_2245_spg19

Decomposition

Mn6Be7 Mn4Be3

Computed at

2022-05-29 13:42:44.716278

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: agm004450436).

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 agm004450436
data_agm004450436
_cell_length_a     4.19705
_cell_length_b     4.26324
_cell_length_c     8.16662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.12575
_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
  Mn1 Mn 0.87000 0.63149 0.48962 1.00000
  Mn2 Mn 0.37000 0.86851 0.51038 1.00000
  Mn3 Mn 0.13000 0.13149 0.01038 1.00000
  Mn4 Mn 0.63000 0.36851 0.98962 1.00000
  Mn5 Mn 0.38772 0.37380 0.29176 1.00000
  Mn6 Mn 0.88772 0.12620 0.70824 1.00000
  Mn7 Mn 0.61228 0.87380 0.20824 1.00000
  Mn8 Mn 0.11228 0.62620 0.79176 1.00000
  Be1 Be 0.34062 0.36397 0.56189 1.00000
  Be2 Be 0.84062 0.13603 0.43811 1.00000
  Be3 Be 0.65938 0.86397 0.93811 1.00000
  Be4 Be 0.15938 0.63603 0.06189 1.00000
  Be5 Be 0.11297 0.88143 0.27315 1.00000
  Be6 Be 0.61297 0.61857 0.72685 1.00000
  Be7 Be 0.88703 0.38143 0.22685 1.00000
  Be8 Be 0.38703 0.11857 0.77315 1.00000
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