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FeBr2

Elasticity Data ELA

MP-ID: mp-22880 · Space group: P-3m1 (#164)

Basic Information

Formula
FeBr2
MP-ID
mp-22880
Elements
2
Sites
3
Density
4.5133
g/cm³
Volume
79.34
ų
Cell a
3.7749
Å
Cell b
3.7689
Å
Cell c
6.5034
Å
α Angle
89.67
°
β Angle
90.26
°
γ Angle
120.96
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
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
13.62 6.5033 100.0 (0,0,0,1)
27.17 3.2822 1.3 (1,-1,0,0)
27.43 3.2516 26.8 (0,0,0,2)
27.55 3.2372 1.4 (1,0,-1,0)
27.60 3.2320 1.4 (0,1,-1,0)
30.43 2.9371 75.7 (1,-1,0,-1)
30.58 2.9232 17.9 (1,-1,0,1)
30.83 2.9000 17.3 (1,0,-1,-1)
30.84 2.8990 17.3 (0,1,-1,1)
30.88 2.8959 72.1 (1,0,-1,1)
30.95 2.8897 71.6 (0,1,-1,-1)
38.87 2.3168 32.9 (1,-1,0,-2)
39.11 2.3032 10.2 (1,-1,0,2)
39.22 2.2969 10.4 (0,1,-1,2)
39.24 2.2962 10.4 (1,0,-1,-2)
39.31 2.2921 32.2 (1,0,-1,2)
39.39 2.2877 32.1 (0,1,-1,-2)
48.22 1.8872 27.9 (2,-1,-1,0)
48.30 1.8841 27.8 (1,-2,1,0)
49.01 1.8586 26.5 (1,1,-2,0)
50.28 1.8146 3.1 (2,-1,-1,-1)
50.34 1.8125 3.1 (1,-2,1,-1)
50.41 1.8103 3.3 (2,-1,-1,1)
50.51 1.8070 3.3 (1,-2,1,1)
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Energy Properties

Formation Energy/atom
-0.79667
eV/atom
Energy/atom
-4.71131
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.3627
eV/atom
Volume/atom
26.45
ų
c/a Ratio
1.7228

Electronic Properties

Metallic
Non-metal
Band Gap
0.527
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.050410
μB/ų

Elastic Properties

KVRH
10.581
GPa
GVRH
5.828
GPa
Young's Modulus E
14.772
GPa
Poisson Ratio ν
0.267
Pugh Ratio K/G
1.816
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
18.418
Lame λ
6.696
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
18.4180
Homogeneous Poisson ν
0.2670
Debye Temperature
198.1
K
Sound Velocity
1,264.2
m/s
Homogeneity
0.2670

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22880
Reference Citation

The crystal structure and related material properties of FeBr2 were obtained from the Materials Project database (MP-ID: mp-22880, 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_FeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77489233
_cell_length_b   3.76894210
_cell_length_c   6.50339155
_cell_angle_alpha   89.66949213
_cell_angle_beta   90.25730205
_cell_angle_gamma   120.95762501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBr2
_chemical_formula_sum   'Fe1 Br2'
_cell_volume   79.34406625
_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
  Fe  Fe0  1  -0.00000949  -0.00000152  -0.00000040  1.0
  Br  Br1  1  0.66625197  0.33391329  0.22825766  1.0
  Br  Br2  1  0.33375752  0.66608823  0.77174275  1.0
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