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Mn2Be9Tc

Alexandria ALEX

Alex-ID: agm078946436 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Mn2Be9Tc
Alex-ID
agm078946436
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
207.45
ų
Cell a
4.2125
Å
Cell b
4.2125
Å
Cell c
13.4997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Be9Tc
Mn
4.00 · 16.7%
Be
18.00 · 75.0%
Tc
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-130.0090
eV
Raw total energy
-130.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.5201
Total magnetisation
4.8444
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

Be3Tc Be12Tc MnBe2

Computed at

2025-01-09 00:13:03

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: agm078946436).

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 agm078946436
data_agm078946436
_cell_length_a     4.21245
_cell_length_b     4.21245
_cell_length_c     13.49965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.45487
_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 0.33333 0.66667 0.02902 1.00000
  Mn2 Mn 0.66667 0.33333 0.97098 1.00000
  Mn3 Mn 0.66667 0.33333 0.52902 1.00000
  Mn4 Mn 0.33333 0.66667 0.47098 1.00000
  Be1 Be 0.16895 0.33791 0.62300 1.00000
  Be2 Be 0.83105 0.66209 0.37700 1.00000
  Be3 Be 0.83105 0.16895 0.12300 1.00000
  Be4 Be 0.16895 0.83105 0.87700 1.00000
  Be5 Be 0.66209 0.83105 0.62300 1.00000
  Be6 Be 0.33791 0.16895 0.37700 1.00000
  Be7 Be 0.83105 0.66209 0.12300 1.00000
  Be8 Be 0.16895 0.33791 0.87700 1.00000
  Be9 Be 0.16895 0.83105 0.62300 1.00000
  Be10 Be 0.83105 0.16895 0.37700 1.00000
  Be11 Be 0.33791 0.16895 0.12300 1.00000
  Be12 Be 0.66209 0.83105 0.87700 1.00000
  Be13 Be 0.00000 0.00000 0.00000 1.00000
  Be14 Be 0.00000 0.00000 0.50000 1.00000
  Be15 Be 0.00000 0.00000 0.25000 1.00000
  Be16 Be 0.00000 0.00000 0.75000 1.00000
  Be17 Be 0.33333 0.66667 0.75000 1.00000
  Be18 Be 0.66667 0.33333 0.25000 1.00000
  Tc1 Tc 0.33333 0.66667 0.25000 1.00000
  Tc2 Tc 0.66667 0.33333 0.75000 1.00000
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