LaReN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989581 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LaReN3

MP-ID

mp-989581

Elements

Sites

Density

9.8759

g/cm³

Volume

123.46

Å³

Cell a

5.5773

Cell b

5.5773

Cell c

5.5773

α Angle

60.28

β Angle

60.28

γ Angle

60.28

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 23)

2θ	d (Å)	I	hkl
22.50	3.9521	3.1	(1,1,0)
22.50	3.9521	6.2	(1,0,1)
31.96	2.8006	66.7	(1,0,-1)
31.96	2.8006	33.4	(1,-1,0)
32.10	2.7886	100.0	(2,1,1)
45.93	1.9761	16.5	(2,2,0)
45.93	1.9761	32.9	(2,0,2)
51.82	1.7644	1.3	(3,2,1)
56.95	1.6169	6.9	(1,1,-2)
56.95	1.6169	13.9	(2,-1,-1)
57.04	1.6146	13.5	(3,1,0)
57.04	1.6146	27.0	(3,0,1)
57.31	1.6077	19.8	(3,3,2)
66.81	1.4003	10.2	(2,0,-2)
66.81	1.4003	5.1	(2,-2,0)
67.13	1.3943	15.4	(4,2,2)
76.06	1.2514	5.7	(3,2,-1)
76.06	1.2514	11.5	(3,-1,2)
76.29	1.2482	5.8	(4,3,1)
76.29	1.2482	11.6	(4,1,3)
84.87	1.1425	2.6	(0,0,4)
84.87	1.1425	5.3	(4,0,0)
85.47	1.1360	2.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.92914

eV/atom

Energy/atom

-22.83747

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8375

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0125

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7957

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.620

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadoidz aaadvrtq aaaeqiww aaaevmop aaafbfdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989581

Reference Citation

The crystal structure and related material properties of LaReN3 were obtained from the Materials Project database (MP-ID: mp-989581, 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_LaReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57726150
_cell_length_b   5.57726150
_cell_length_c   5.57726133
_cell_angle_alpha   60.28365003
_cell_angle_beta   60.28365003
_cell_angle_gamma   60.28363382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaReN3
_chemical_formula_sum   'La2 Re2 N6'
_cell_volume   123.46020169
_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
  La  La0  1  0.75000000  0.75000000  0.75000000  1.0
  La  La1  1  0.25000000  0.25000000  0.25000000  1.0
  Re  Re2  1  0.00000000  0.00000000  -0.00000000  1.0
  Re  Re3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.25000000  0.78852103  0.71147897  1.0
  N  N5  1  0.71147897  0.25000000  0.78852103  1.0
  N  N6  1  0.21147897  0.28852103  0.75000000  1.0
  N  N7  1  0.28852103  0.75000000  0.21147897  1.0
  N  N8  1  0.75000000  0.21147897  0.28852103  1.0
  N  N9  1  0.78852103  0.71147897  0.25000000  1.0

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