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Ti(Fe2B)4

Alexandria ALEX

Alex-ID: agm097375247 · Space group: Pm (#6)

Basic Information

Formula
Ti(Fe2B)4
Alex-ID
agm097375247
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
128.29
ų
Cell a
2.9249
Å
Cell b
6.6836
Å
Cell c
7.6652
Å
α angle
58.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Fe2B)4
Ti
1.00 · 7.7%
Fe
8.00 · 61.5%
B
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-104.6108
eV
Raw total energy
-104.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.8785
Total magnetisation
12.9489
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Fe2B TiB2 Fe

Computed at

2025-06-02 10:37:14

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: agm097375247).

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 agm097375247
data_agm097375247
_cell_length_a     2.92494
_cell_length_b     6.68358
_cell_length_c     7.66519
_cell_angle_alpha  58.88700
_cell_angle_beta   90.00063
_cell_angle_gamma  89.99947
_cell_volume       128.29165
_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 0.23082 0.91957 0.13802 1.00000
  Fe1 Fe 0.73074 0.23992 0.07896 1.00000
  Fe2 Fe 0.73076 0.57493 0.17632 1.00000
  Fe3 Fe 0.73074 0.73678 0.45306 1.00000
  Fe4 Fe 0.23074 0.93210 0.80219 1.00000
  Fe5 Fe 0.23071 0.17482 0.35982 1.00000
  Fe6 Fe 0.73075 0.28461 0.55583 1.00000
  Fe7 Fe 0.23074 0.37955 0.76001 1.00000
  Fe8 Fe 0.73074 0.64422 0.80211 1.00000
  B1 B 0.73082 0.12058 0.86888 1.00000
  B2 B 0.23080 0.49454 0.01989 1.00000
  B3 B 0.23080 0.53089 0.41191 1.00000
  B4 B 0.73084 0.96750 0.57300 1.00000
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