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ReH3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974464 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
ReH3
MP-ID
mp-974464
Elements
2
Sites
8
Density
12.9084
g/cm³
Volume
48.69
ų
Cell a
4.4022
Å
Cell b
4.4022
Å
Cell c
2.9008
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
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 14)
2θd (Å)Ihkl
23.33 3.8124 41.4 (1,0,-1,0)
23.33 3.8124 20.7 (1,-1,0,0)
39.02 2.3086 100.0 (1,0,-1,1)
41.00 2.2011 58.2 (2,-1,-1,0)
47.71 1.9062 9.9 (2,0,-2,0)
57.88 1.5931 33.4 (2,0,-2,1)
64.22 1.4504 5.4 (0,0,0,2)
64.69 1.4410 7.7 (3,-1,-2,0)
69.32 1.3556 6.3 (1,0,-1,2)
73.36 1.2905 32.3 (3,-1,-2,1)
74.69 1.2708 10.3 (3,0,-3,0)
79.07 1.2111 17.7 (2,-1,-1,2)
83.81 1.1543 3.9 (2,0,-2,2)
88.93 1.1006 7.0 (4,-2,-2,0)
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Energy Properties

Formation Energy/atom
0.37382
eV/atom
Energy/atom
-15.32017
eV/atom
Energy above Hull
0.3738
eV/atom
Uncorrected Energy
-5.1476
eV/atom
Volume/atom
6.09
ų
c/a Ratio
0.6590

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
162.958
GPa
GVRH
27.220
GPa
Young's Modulus E
77.353
GPa
Poisson Ratio ν
0.421
Pugh Ratio K/G
5.987
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
12.342
Lame λ
144.811
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 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
0.521
Family
Binary Alloy
Matrix Element
H · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
12.3420
Homogeneous Poisson ν
0.4210
Debye Temperature
270.2
K
Sound Velocity
1,648.5
m/s
Homogeneity
0.4210

Related Tasks

Related computation task IDs (5)
aaadbimi aaadoqqp aaaduqge aaaesnob aaafbihh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974464
Reference Citation

The crystal structure and related material properties of ReH3 were obtained from the Materials Project database (MP-ID: mp-974464, 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_ReH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40221386
_cell_length_b   4.40221386
_cell_length_c   2.90084500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReH3
_chemical_formula_sum   'Re2 H6'
_cell_volume   48.68525387
_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  0.33333300  0.66666700  0.75000000  1.0
  Re  Re1  1  0.66666700  0.33333300  0.25000000  1.0
  H  H2  1  0.16586700  0.33173300  0.25000000  1.0
  H  H3  1  0.66826700  0.83413300  0.25000000  1.0
  H  H4  1  0.16586700  0.83413300  0.25000000  1.0
  H  H5  1  0.83413300  0.66826700  0.75000000  1.0
  H  H6  1  0.33173300  0.16586700  0.75000000  1.0
  H  H7  1  0.83413300  0.16586700  0.75000000  1.0
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