Re3Ni

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862604 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Re3Ni

MP-ID

mp-862604

Elements

Sites

Density

18.7348

g/cm³

Volume

109.43

Å³

Cell a

5.3881

Cell b

5.3881

Cell c

4.3525

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.02	4.6663	5.5	(1,0,-1,0)
19.02	4.6663	5.5	(0,1,-1,0)
19.02	4.6662	5.5	(1,-1,0,0)
28.03	3.1828	5.9	(1,0,-1,1)
28.03	3.1828	17.8	(1,0,-1,-1)
28.03	3.1828	5.9	(1,-1,0,1)
28.03	3.1828	5.9	(1,-1,0,-1)
33.26	2.6941	5.3	(1,1,-2,0)
33.26	2.6940	5.3	(2,-1,-1,0)
33.26	2.6940	5.3	(1,-2,1,0)
38.59	2.3331	24.1	(2,0,-2,0)
38.59	2.3331	24.1	(0,2,-2,0)
38.59	2.3331	24.2	(2,-2,0,0)
41.49	2.1762	78.9	(0,0,0,2)
44.04	2.0563	50.0	(2,0,-2,1)
44.04	2.0563	50.0	(2,0,-2,-1)
44.04	2.0563	100.0	(0,2,-2,1)
44.04	2.0563	50.0	(2,-2,0,1)
44.04	2.0563	50.0	(2,-2,0,-1)
46.02	1.9723	1.2	(1,0,-1,2)
46.02	1.9723	1.2	(1,0,-1,-2)
54.18	1.6929	1.4	(1,1,-2,2)
54.18	1.6929	1.4	(1,1,-2,-2)
54.18	1.6929	1.4	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.10892

eV/atom

Energy/atom

-42.41231

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.4123

eV/atom

Volume/atom

13.68

Å³

c/a Ratio

0.8078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

317.142

GPa

G_VRH

179.065

GPa

Young's Modulus E

452.106

GPa

Poisson Ratio ν

0.262

Pugh Ratio K/G

1.771

Vickers Hardness Est.

18.311

GPa

Ductility

Brittle

Anisotropy

0.099

Lame λ

197.765

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Re · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0990

Homogeneous Poisson ν

0.2620

Debye Temperature

427.8

Sound Velocity

3,437.3

m/s

Homogeneity

0.2620

Related Tasks

Related computation task IDs (5)

aaachtxc aaadukrj aaaekxvz aaaeqfjj aaafbbjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862604

Reference Citation

The crystal structure and related material properties of Re3Ni were obtained from the Materials Project database (MP-ID: mp-862604, 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…

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Raw CIF Data

# generated using pymatgen
data_Re3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38807649
_cell_length_b   5.38807288
_cell_length_c   4.35246041
_cell_angle_alpha   90.00002742
_cell_angle_beta   89.99996832
_cell_angle_gamma   119.99904260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ni
_chemical_formula_sum   'Re6 Ni2'
_cell_volume   109.43011734
_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  0.83391373  0.16613458  0.74999932  1.0
  Re  Re1  1  0.33217162  0.16604558  0.74999984  1.0
  Re  Re2  1  0.83396490  0.66780931  0.74999984  1.0
  Re  Re3  1  0.16608591  0.83386538  0.24999935  1.0
  Re  Re4  1  0.66783165  0.83395406  0.24999931  1.0
  Re  Re5  1  0.16603402  0.33218570  0.24999943  1.0
  Ni  Ni6  1  0.66657719  0.33335122  0.25000019  1.0
  Ni  Ni7  1  0.33342499  0.66664816  0.74999871  1.0

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