Navigation

HEAS Data Platform · Materials Science Database

ReBr

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974474 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula
ReBr
MP-ID
mp-974474
Elements
2
Sites
4
Density
12.3461
g/cm³
Volume
71.58
ų
Cell a
3.0765
Å
Cell b
3.0765
Å
Cell c
8.7331
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.34 4.3665 44.1 (0,0,0,2)
33.64 2.6643 18.9 (1,-1,0,0)
33.64 2.6643 37.9 (1,0,-1,0)
35.22 2.5484 50.0 (1,-1,0,1)
35.22 2.5484 100.0 (1,0,-1,1)
39.63 2.2744 12.7 (1,0,-1,2)
41.35 2.1833 38.5 (0,0,0,4)
46.19 1.9654 37.1 (1,-1,0,3)
46.19 1.9654 74.2 (1,0,-1,3)
54.32 1.6887 8.7 (1,-1,0,4)
54.32 1.6887 17.4 (1,0,-1,4)
60.15 1.5383 28.5 (2,-1,-1,0)
60.15 1.5383 14.3 (1,1,-2,0)
63.71 1.4607 4.5 (1,-1,0,5)
63.71 1.4607 9.1 (1,0,-1,5)
63.96 1.4555 4.4 (0,0,0,6)
64.19 1.4509 8.6 (2,-1,-1,2)
64.19 1.4509 4.3 (1,1,-2,2)
70.72 1.3322 2.2 (2,-2,0,0)
70.72 1.3322 4.4 (2,0,-2,0)
71.66 1.3169 6.4 (2,-2,0,1)
71.66 1.3169 12.9 (2,0,-2,1)
74.25 1.2773 1.4 (1,-1,0,6)
74.25 1.2773 2.9 (1,0,-1,6)
Get direct link

Energy Properties

Formation Energy/atom
1.04616
eV/atom
Energy/atom
-5.99637
eV/atom
Energy above Hull
1.5110
eV/atom
Uncorrected Energy
-5.7294
eV/atom
Volume/atom
17.90
ų
c/a Ratio
2.8386

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
145.813
GPa
GVRH
54.122
GPa
Young's Modulus E
144.489
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.694
Vickers Hardness Est.
3.478
GPa
Ductility
Brittle
Anisotropy
1.000
Lame λ
109.732
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Re · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0000
Homogeneous Poisson ν
0.3350
Debye Temperature
301.1
K
Sound Velocity
2,349.3
m/s
Homogeneity
0.3350

Related Tasks

Related computation task IDs (5)
aaadcltb aaadnufj aaaduuny aaaetelo aaafizgd

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974474
Reference Citation

The crystal structure and related material properties of ReBr were obtained from the Materials Project database (MP-ID: mp-974474, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07650073
_cell_length_b   3.07650073
_cell_length_c   8.73307200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001574
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBr
_chemical_formula_sum   'Re2 Br2'
_cell_volume   71.58328904
_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
  Re  Re0  1  0.66666700  0.33333300  0.82659300  1.0
  Re  Re1  1  0.33333300  0.66666700  0.32659300  1.0
  Br  Br2  1  0.66666700  0.33333300  0.54840800  1.0
  Br  Br3  1  0.33333300  0.66666700  0.04840800  1.0
Get direct link