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FeBPt

Alexandria ALEX

Alex-ID: agm002200436 · Space group: Fdd2 (#43)

Basic Information

Formula
FeBPt
Alex-ID
agm002200436
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
143.31
ų
Cell a
5.4126
Å
Cell b
5.4126
Å
Cell c
6.0434
Å
α angle
109.81
°
β angle
109.81
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBPt
B
4.00 · 33.3%
Fe
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-0.0758
eV/atom
Corrected total energy
-85.8227
eV
Raw total energy
-85.8227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
8.5139
Total magnetisation
9.0584
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

Fe3Pt5 FeB BPt2

Computed at

2018-07-16 22:32:13

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: agm002200436).

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 agm002200436
data_agm002200436
_cell_length_a     5.41260
_cell_length_b     5.41258
_cell_length_c     6.04337
_cell_angle_alpha  109.81451
_cell_angle_beta   109.81488
_cell_angle_gamma  104.07498
_cell_volume       143.30500
_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
  B1 B 0.04323 0.94650 0.57112 1.00000
  B2 B 0.69649 0.29322 0.07114 1.00000
  B3 B 0.37543 0.47217 0.42895 1.00000
  B4 B 0.22221 0.62546 0.92897 1.00000
  Fe1 Fe 0.96101 0.11028 0.22349 1.00000
  Fe2 Fe 0.48736 0.13679 0.27642 1.00000
  Fe3 Fe 0.86029 0.21102 0.72347 1.00000
  Fe4 Fe 0.88682 0.73739 0.77644 1.00000
  Pt1 Pt 0.09498 0.64018 0.22399 1.00000
  Pt2 Pt 0.39020 0.34500 0.72401 1.00000
  Pt3 Pt 0.62099 0.66620 0.27600 1.00000
  Pt4 Pt 0.41620 0.87100 0.77599 1.00000
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