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Be12Fe

Traditional Materials TRA

MP-ID: mp-1104104 · Space group: I4/mmm (#139)

Basic Information

Formula
Be12Fe
MP-ID
mp-1104104
Elements
2
Sites
13
Density
2.5689
g/cm³
Volume
106.00
ų
Cell a
4.1241
Å
Cell b
5.4732
Å
Cell c
5.4732
Å
α Angle
81.84
°
β Angle
67.87
°
γ Angle
67.87
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.49 5.0699 100.0 (0,1,0)
24.84 3.5849 31.8 (0,1,1)
24.91 3.5749 20.7 (1,0,0)
24.91 3.5749 62.2 (1,1,0)
35.41 2.5349 19.5 (0,2,0)
35.46 2.5314 21.7 (1,0,-1)
35.46 2.5314 65.0 (1,1,-1)
39.76 2.2673 34.4 (0,2,1)
43.78 2.0678 11.2 (1,-1,-1)
43.78 2.0678 22.4 (1,2,-1)
43.78 2.0678 11.2 (1,2,2)
43.91 2.0621 12.5 (2,1,1)
47.61 1.9101 7.4 (2,1,0)
47.61 1.9101 7.4 (2,2,1)
50.95 1.7925 24.8 (0,2,2)
50.98 1.7912 32.4 (1,0,-2)
50.98 1.7912 32.4 (1,3,0)
51.10 1.7875 9.4 (2,0,0)
51.10 1.7875 28.3 (2,2,0)
54.28 1.6900 8.3 (0,3,0)
57.48 1.6032 1.0 (0,3,1)
57.52 1.6023 5.0 (1,-1,-2)
57.52 1.6023 1.7 (1,3,2)
60.71 1.5255 4.4 (2,0,-1)
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Energy Properties

Formation Energy/atom
-0.04602
eV/atom
Energy/atom
-4.14932
eV/atom
Energy above Hull
0.0183
eV/atom
Uncorrected Energy
-5.1149
eV/atom
Volume/atom
8.15
ų
c/a Ratio
1.3271

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.5668
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.014780
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.588
Family
Binary Alloy
Matrix Element
Be · 0.923

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104104
Reference Citation

The crystal structure and related material properties of Be12Fe were obtained from the Materials Project database (MP-ID: mp-1104104, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Be12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12413039
_cell_length_b   5.47316319
_cell_length_c   5.47316319
_cell_angle_alpha   81.83944837
_cell_angle_beta   67.86692086
_cell_angle_gamma   67.86692086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be12Fe
_chemical_formula_sum   'Be12 Fe1'
_cell_volume   106.00420086
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Be  Be0  1  0.00000000  -0.00000000  0.50000000  1.0
  Be  Be1  1  0.50000000  -0.00000000  0.50000000  1.0
  Be  Be2  1  0.50000000  0.50000000  -0.00000000  1.0
  Be  Be3  1  0.00000000  0.50000000  -0.00000000  1.0
  Be  Be4  1  0.00000000  0.34667066  0.65332934  1.0
  Be  Be5  1  0.00000000  0.65332934  0.34667066  1.0
  Be  Be6  1  0.65332934  0.34667066  0.34667066  1.0
  Be  Be7  1  0.34667066  0.65332934  0.65332934  1.0
  Be  Be8  1  0.50000000  0.78646760  0.21353240  1.0
  Be  Be9  1  0.50000000  0.21353240  0.78646760  1.0
  Be  Be10  1  0.71353240  0.78646760  0.78646760  1.0
  Be  Be11  1  0.28646760  0.21353240  0.21353240  1.0
  Fe  Fe12  1  0.00000000  -0.00000000  -0.00000000  1.0
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