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ScMnBe

Alexandria ALEX

Alex-ID: agm005697444 · Space group: Imma (#74)

Basic Information

Formula
ScMnBe
Alex-ID
agm005697444
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
79.56
ų
Cell a
4.6657
Å
Cell b
4.8585
Å
Cell c
4.8585
Å
α angle
60.29
°
β angle
61.30
°
γ angle
61.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnBe
Sc
2.00 · 33.3%
Mn
2.00 · 33.3%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.1259
eV/atom
Corrected total energy
-39.2103
eV
Raw total energy
-39.2103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0893
eV
DOS at Fermi level
4.3603
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

MnBe2 Sc ScMn2

Computed at

2023-06-19 08:03:37.269193

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: agm005697444).

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 agm005697444
data_agm005697444
_cell_length_a     4.66567
_cell_length_b     4.85849
_cell_length_c     4.85849
_cell_angle_alpha  60.29323
_cell_angle_beta   61.30435
_cell_angle_gamma  61.30434
_cell_volume       79.55680
_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
  Sc1 Sc 0.88110 0.36890 0.36890 1.00000
  Sc2 Sc 0.11890 0.63110 0.63110 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
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