ReN

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999264 · Space group: P4_2/mmc (#131)

Materials Project API

Basic Information

Formula

ReN

MP-ID

mp-999264

Elements

Sites

Density

14.5146

g/cm³

Volume

45.81

Å³

Cell a

2.7129

Cell b

2.7129

Cell c

6.2243

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mmc

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 11)

2θ	d (Å)	I	hkl
28.68	3.1121	38.7	(0,0,2)
36.12	2.4870	100.0	(1,0,1)
47.39	1.9183	20.6	(1,1,0)
55.78	1.6481	29.1	(1,0,3)
56.34	1.6330	31.6	(1,1,2)
59.40	1.5561	6.7	(0,0,4)
69.27	1.3565	8.4	(2,0,0)
76.63	1.2435	10.4	(2,0,2)
79.27	1.2085	9.6	(1,1,4)
80.69	1.1909	20.3	(2,1,1)
85.90	1.1314	8.8	(1,0,5)

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Energy Properties

Formation Energy/atom

0.30771

eV/atom

Energy/atom

-30.46197

eV/atom

Energy above Hull

0.3670

eV/atom

Uncorrected Energy

-9.9773

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

2.2943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

323.875

GPa

G_VRH

153.168

GPa

Young's Modulus E

396.931

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.115

Vickers Hardness Est.

12.807

GPa

Ductility

Brittle

Anisotropy

0.792

Lame λ

221.763

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7920

Homogeneous Poisson ν

0.2960

Debye Temperature

478.9

Sound Velocity

3,626.5

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (5)

aaaciqnp aaadwpbo aaadydev aaaetrbp aaafisiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999264

Reference Citation

The crystal structure and related material properties of ReN were obtained from the Materials Project database (MP-ID: mp-999264, 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_ReN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71294000
_cell_length_b   2.71294000
_cell_length_c   6.22427300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReN
_chemical_formula_sum   'Re2 N2'
_cell_volume   45.81091968
_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  0.00000000  0.50000000  1.0
  Re  Re1  1  0.00000000  0.50000000  0.00000000  1.0
  N  N2  1  0.00000000  0.00000000  0.75000000  1.0
  N  N3  1  0.00000000  0.00000000  0.25000000  1.0

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