ReN2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1019055 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

ReN2

MP-ID

mp-1019055

Elements

Sites

Density

13.7915

g/cm³

Volume

51.59

Å³

Cell a

4.3901

Cell b

4.3901

Cell c

2.6766

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
28.76	3.1043	100.0	(1,1,0)
33.48	2.6766	29.4	(0,0,1)
41.12	2.1951	48.4	(2,0,0)
44.71	2.0271	85.3	(1,1,1)
54.03	1.6973	41.3	(2,0,1)
59.56	1.5521	16.0	(2,2,0)
67.46	1.3883	23.9	(3,1,0)
70.08	1.3427	19.6	(2,2,1)
70.35	1.3383	5.9	(0,0,2)
77.45	1.2324	27.5	(3,1,1)
77.70	1.2289	13.2	(1,1,2)
84.86	1.1427	12.4	(2,0,2)
89.24	1.0975	4.5	(4,0,0)

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Energy Properties

Formation Energy/atom

0.46351

eV/atom

Energy/atom

-23.09253

eV/atom

Energy above Hull

0.5031

eV/atom

Uncorrected Energy

-9.0516

eV/atom

Volume/atom

8.60

Å³

c/a Ratio

0.6097

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0107

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

μB/Å³

Elastic Properties

K_VRH

384.053

GPa

G_VRH

265.328

GPa

Young's Modulus E

646.990

GPa

Poisson Ratio ν

0.219

Pugh Ratio K/G

1.447

Vickers Hardness Est.

30.965

GPa

Ductility

Ductile

Anisotropy

0.203

Lame λ

207.168

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2030

Homogeneous Poisson ν

0.2190

Debye Temperature

705.0

Sound Velocity

4,852.4

m/s

Homogeneity

0.2190

Related Tasks

Related computation task IDs (5)

aaaddqmy aaadnyog aaadwlps aaaetfiw aaafczfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019055

Reference Citation

The crystal structure and related material properties of ReN2 were obtained from the Materials Project database (MP-ID: mp-1019055, 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

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Raw CIF Data

# generated using pymatgen
data_ReN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39010400
_cell_length_b   4.39010400
_cell_length_c   2.67656400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReN2
_chemical_formula_sum   'Re2 N4'
_cell_volume   51.58545312
_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  0.50000000  0.50000000  0.50000000  1.0
  Re  Re1  1  0.00000000  0.00000000  0.50000000  1.0
  N  N2  1  0.11437200  0.61437200  0.00000000  1.0
  N  N3  1  0.88562800  0.38562800  0.00000000  1.0
  N  N4  1  0.61437200  0.88562800  0.00000000  1.0
  N  N5  1  0.38562800  0.11437200  0.00000000  1.0

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