Na3YbReN4

High-Entropy Materials HEA

MP-ID: mp-3292630 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na3YbReN4

MP-ID

mp-3292630

Elements

Sites

Density

5.9639

g/cm³

Volume

269.66

Å³

Cell a

5.8605

Cell b

5.9282

Cell c

8.8909

α Angle

70.34

β Angle

78.94

γ Angle

68.41

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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 24)

2θ	d (Å)	I	hkl
10.60	8.3473	47.4	(0,0,1)
16.81	5.2732	60.4	(0,1,0)
17.07	5.1932	100.0	(0,1,1)
18.78	4.7244	5.7	(1,0,1)
19.23	4.6164	5.2	(1,1,0)
20.18	4.3996	2.7	(1,0,-1)
21.29	4.1736	15.1	(0,0,2)
22.41	3.9668	4.6	(0,1,-1)
25.89	3.4416	2.5	(1,0,2)
27.16	3.2833	4.3	(1,-1,0)
27.95	3.1920	11.2	(1,0,-2)
30.49	2.9318	2.2	(1,2,1)
30.96	2.8887	7.3	(0,1,-2)
30.97	2.8879	24.3	(2,1,1)
31.69	2.8237	17.6	(0,1,3)
31.72	2.8212	6.2	(2,1,0)
31.78	2.8161	12.7	(1,1,3)
32.17	2.7824	3.7	(0,0,3)
32.50	2.7552	33.9	(0,2,1)
32.97	2.7164	31.7	(2,0,0)
33.24	2.6952	29.1	(1,1,-2)
33.88	2.6457	2.0	(2,1,2)
33.90	2.6443	6.8	(2,0,1)
34.54	2.5966	4.9	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.68135

eV/atom

Energy/atom

-15.80886

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8089

eV/atom

Volume/atom

14.98

Å³

c/a Ratio

1.5171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8190

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.0900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9764

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-73.843

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfitq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292630

Reference Citation

The crystal structure and related material properties of Na3YbReN4 were obtained from the Materials Project database (MP-ID: mp-3292630, 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_Na3YbReN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86053514
_cell_length_b   5.92823756
_cell_length_c   8.89094102
_cell_angle_alpha   70.33998571
_cell_angle_beta   78.93592340
_cell_angle_gamma   68.40842213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3YbReN4
_chemical_formula_sum   'Na6 Yb2 Re2 N8'
_cell_volume   269.65723750
_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
  Na  Na0  1  0.72537288  0.62777732  0.16509644  1.0
  Na  Na1  1  0.27462712  0.37222268  0.83490356  1.0
  Na  Na2  1  0.76040946  0.24452573  0.97848961  1.0
  Na  Na3  1  0.23959054  0.75547427  0.02151039  1.0
  Na  Na4  1  0.72653254  0.47436581  0.57027870  1.0
  Na  Na5  1  0.27346746  0.52563419  0.42972130  1.0
  Yb  Yb6  1  0.22936156  0.94380264  0.62134577  1.0
  Yb  Yb7  1  0.77063844  0.05619736  0.37865423  1.0
  Re  Re8  1  0.72290836  0.84234094  0.74379728  1.0
  Re  Re9  1  0.27709164  0.15765906  0.25620272  1.0
  N  N10  1  0.97077049  0.72414377  0.60153283  1.0
  N  N11  1  0.02922951  0.27585623  0.39846717  1.0
  N  N12  1  0.86298262  0.86973768  0.89999215  1.0
  N  N13  1  0.13701738  0.13026232  0.10000785  1.0
  N  N14  1  0.52604397  0.64347242  0.80347897  1.0
  N  N15  1  0.47395603  0.35652758  0.19652103  1.0
  N  N16  1  0.47087937  0.85241164  0.37853886  1.0
  N  N17  1  0.52912063  0.14758836  0.62146114  1.0

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