NaEr(U3Sb5)2

High-Entropy Materials HEA

MP-ID: mp-3296794 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

NaEr(U3Sb5)2

MP-ID

mp-3296794

Elements

Sites

Density

9.8355

g/cm³

Volume

478.81

Å³

Cell a

9.3998

Cell b

9.3998

Cell c

6.2574

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
10.87	8.1405	3.4	(1,0,-1,0)
14.15	6.2574	1.0	(0,0,0,1)
17.88	4.9611	3.9	(1,0,-1,1)
18.88	4.6999	1.7	(2,-1,-1,0)
18.88	4.6999	3.4	(1,1,-2,0)
21.84	4.0702	5.1	(2,0,-2,0)
23.68	3.7579	25.7	(2,-1,-1,1)
26.12	3.4119	1.5	(2,0,-2,1)
28.53	3.1287	21.0	(0,0,0,2)
29.02	3.0768	2.4	(3,-1,-2,0)
29.02	3.0768	1.2	(2,1,-3,0)
32.43	2.7611	77.7	(3,-1,-2,1)
33.01	2.7135	95.2	(3,0,-3,0)
34.44	2.6044	100.0	(2,-1,-1,2)
36.21	2.4806	5.6	(2,0,-2,2)
39.93	2.2578	2.5	(4,-1,-3,0)
41.03	2.1999	6.7	(4,-2,-2,1)
42.57	2.1237	24.7	(4,-1,-3,1)
42.57	2.1237	12.4	(3,1,-4,1)
44.18	2.0499	11.0	(3,0,-3,2)
47.70	1.9065	4.4	(2,-1,-1,3)
48.45	1.8790	23.5	(4,-2,-2,2)
48.76	1.8676	2.2	(5,-2,-3,0)
49.81	1.8308	1.1	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.69897

eV/atom

Energy/atom

-43.71036

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.7104

eV/atom

Volume/atom

26.60

Å³

c/a Ratio

0.6657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.4576

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

1.5673

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3828

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.869

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296794

Reference Citation

The crystal structure and related material properties of NaEr(U3Sb5)2 were obtained from the Materials Project database (MP-ID: mp-3296794, 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_NaEr(U3Sb5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39979073
_cell_length_b   9.39979054
_cell_length_c   6.25740520
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaEr(U3Sb5)2
_chemical_formula_sum   'Na1 Er1 U6 Sb10'
_cell_volume   478.80784034
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.00000000  0.00000000  0.50000000  1.0
  U  U2  1  0.38525778  0.00000000  0.75030587  1.0
  U  U3  1  0.38525778  0.38525778  0.24969413  1.0
  U  U4  1  1.00000000  0.61474222  0.24969413  1.0
  U  U5  1  0.00000000  0.38525778  0.75030587  1.0
  U  U6  1  0.61474222  0.61474222  0.75030587  1.0
  U  U7  1  0.61474222  1.00000000  0.24969413  1.0
  Sb  Sb8  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb9  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb10  1  0.72575545  1.00000000  0.75027484  1.0
  Sb  Sb11  1  0.72575545  0.72575545  0.24972516  1.0
  Sb  Sb12  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb13  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb14  1  0.27424455  0.00000000  0.24972516  1.0
  Sb  Sb15  1  0.27424455  0.27424455  0.75027484  1.0
  Sb  Sb16  1  1.00000000  0.72575545  0.75027484  1.0
  Sb  Sb17  1  0.00000000  0.27424455  0.24972516  1.0

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