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TiMnBe

Alexandria ALEX

Alex-ID: agm005695873 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TiMnBe
Alex-ID
agm005695873
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
70.35
ų
Cell a
4.6401
Å
Cell b
4.6401
Å
Cell c
4.6401
Å
α angle
89.53
°
β angle
120.04
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnBe
Ti
2.00 · 33.3%
Mn
2.00 · 33.3%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-43.0345
eV
Raw total energy
-43.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.5061
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ti2MnBe Ti2Mn3Be TiMnBe4

Computed at

2023-06-17 00:55:17.049762

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: agm005695873).

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 agm005695873
data_agm005695873
_cell_length_a     4.64012
_cell_length_b     4.64012
_cell_length_c     4.64012
_cell_angle_alpha  89.52727
_cell_angle_beta   120.03531
_cell_angle_gamma  120.51188
_cell_volume       70.34721
_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
  Ti1 Ti 0.25000 0.12009 0.87009 1.00000
  Ti2 Ti 0.75000 0.87991 0.12991 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
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