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HfBr3

Traditional Materials TRA

MP-ID: mp-864915 · Space group: P6_3/mmc (#194)

Basic Information

Formula
HfBr3
MP-ID
mp-864915
Elements
2
Sites
8
Density
4.7457
g/cm³
Volume
292.66
ų
Cell a
9.9871
Å
Cell b
9.9871
Å
Cell c
3.3881
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
10.23 8.6490 50.0 (1,-1,0,0)
10.23 8.6490 100.0 (1,0,-1,0)
17.76 4.9935 67.6 (2,-1,-1,0)
20.54 4.3245 69.3 (2,0,-2,0)
27.28 3.2690 6.6 (3,-1,-2,0)
28.29 3.1547 1.2 (1,0,-1,1)
31.02 2.8830 2.1 (3,0,-3,0)
33.60 2.6670 96.0 (2,0,-2,1)
35.97 2.4968 23.4 (4,-2,-2,0)
37.49 2.3988 25.2 (4,-1,-3,0)
38.26 2.3525 48.8 (3,-1,-2,1)
41.11 2.1957 9.6 (3,-3,0,1)
41.11 2.1957 19.2 (3,0,-3,1)
45.73 1.9842 9.3 (5,-2,-3,0)
45.73 1.9842 4.7 (3,2,-5,0)
46.38 1.9578 48.1 (4,-1,-3,1)
48.22 1.8874 4.6 (5,-4,-1,0)
48.22 1.8874 9.3 (5,-1,-4,0)
50.04 1.8227 15.1 (4,0,-4,1)
52.93 1.7298 1.2 (5,0,-5,0)
54.14 1.6941 8.8 (0,0,0,2)
55.18 1.6645 15.5 (6,-3,-3,0)
55.18 1.6645 7.7 (3,3,-6,0)
55.26 1.6625 4.5 (1,0,-1,2)
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Energy Properties

Formation Energy/atom
-1.63974
eV/atom
Energy/atom
-5.35674
eV/atom
Energy above Hull
0.0620
eV/atom
Uncorrected Energy
-22.6130
eV/atom
Volume/atom
36.58
ų
c/a Ratio
0.3392

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.5483
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001870
μB/ų

Elastic Properties

KVRH
5.026
GPa
GVRH
2.429
GPa
Young's Modulus E
6.276
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.069
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-74.816
Lame λ
3.407
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.680
Family
Binary Alloy
Matrix Element
Br · 0.750

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864915
Reference Citation

The crystal structure and related material properties of HfBr3 were obtained from the Materials Project database (MP-ID: mp-864915, 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_HfBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98704644
_cell_length_b   9.98704644
_cell_length_c   3.38809886
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBr3
_chemical_formula_sum   'Hf2 Br6'
_cell_volume   292.65827953
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.33333300  0.66666700  0.75000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.25000000  1.0
  Br  Br2  1  0.21463174  0.42926249  0.25000000  1.0
  Br  Br3  1  0.57073751  0.78536826  0.25000000  1.0
  Br  Br4  1  0.21463174  0.78536826  0.25000000  1.0
  Br  Br5  1  0.78535661  0.57071422  0.75000000  1.0
  Br  Br6  1  0.42928578  0.21464339  0.75000000  1.0
  Br  Br7  1  0.78535661  0.21464339  0.75000000  1.0
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