NaTb6NiBr12

High-Entropy Materials HEA

MP-ID: mp-3296785 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

NaTb6NiBr12

MP-ID

mp-3296785

Elements

Sites

Density

5.2619

g/cm³

Volume

629.28

Å³

Cell a

9.0916

Cell b

9.0916

Cell c

9.0916

α Angle

106.80

β Angle

106.80

γ Angle

106.80

Space Group

R-3

Point Group

-3

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 24)

2θ	d (Å)	I	hkl
11.13	7.9524	66.5	(1,0,0)
12.13	7.2988	31.4	(1,0,-1)
16.49	5.3773	2.5	(1,1,-1)
16.49	5.3773	1.3	(1,-1,-1)
18.71	4.7416	3.8	(1,0,1)
18.71	4.7416	7.5	(1,1,0)
20.52	4.3292	6.4	(2,0,-1)
20.52	4.3292	5.6	(1,0,-2)
21.08	4.2140	9.3	(2,-1,-1)
22.36	3.9762	2.2	(2,0,0)
24.39	3.6494	8.8	(2,0,-2)
25.51	3.4917	9.7	(2,1,-1)
26.88	3.3168	3.2	(2,1,-2)
26.88	3.3168	1.2	(2,-2,-1)
28.90	3.0895	9.3	(2,1,0)
29.58	3.0197	1.3	(3,-1,-1)
30.92	2.8920	49.9	(3,0,-1)
30.92	2.8920	100.0	(3,-1,0)
32.08	2.7903	7.4	(3,0,-2)
32.46	2.7587	5.9	(3,-1,-2)
33.32	2.6886	5.1	(2,2,-2)
33.81	2.6508	5.5	(3,0,0)
35.58	2.5229	8.0	(3,1,-2)
35.58	2.5229	4.0	(2,-1,-3)

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Energy Properties

Formation Energy/atom

-1.86904

eV/atom

Energy/atom

-19.96959

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9696

eV/atom

Volume/atom

31.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

25.0812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.307%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8900

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.241

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296785

Reference Citation

The crystal structure and related material properties of NaTb6NiBr12 were obtained from the Materials Project database (MP-ID: mp-3296785, 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_NaTb6NiBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09163803
_cell_length_b   9.09163616
_cell_length_c   9.09163771
_cell_angle_alpha   106.79715480
_cell_angle_beta   106.79714312
_cell_angle_gamma   106.79714003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTb6NiBr12
_chemical_formula_sum   'Na1 Tb6 Ni1 Br12'
_cell_volume   629.28364763
_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  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb1  1  0.89063456  0.97041250  0.68441888  1.0
  Tb  Tb2  1  0.97041250  0.68441888  0.89063456  1.0
  Tb  Tb3  1  0.68441888  0.89063456  0.97041250  1.0
  Tb  Tb4  1  0.10936544  0.02958750  0.31558112  1.0
  Tb  Tb5  1  0.02958750  0.31558112  0.10936544  1.0
  Tb  Tb6  1  0.31558112  0.10936544  0.02958750  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.54431956  0.85303164  0.62815111  1.0
  Br  Br9  1  0.85303164  0.62815111  0.54431956  1.0
  Br  Br10  1  0.62815111  0.54431956  0.85303164  1.0
  Br  Br11  1  0.45568044  0.14696836  0.37184889  1.0
  Br  Br12  1  0.14696836  0.37184889  0.45568044  1.0
  Br  Br13  1  0.37184889  0.45568044  0.14696836  1.0
  Br  Br14  1  0.68000632  0.22156081  0.07390540  1.0
  Br  Br15  1  0.22156081  0.07390540  0.68000632  1.0
  Br  Br16  1  0.07390540  0.68000632  0.22156081  1.0
  Br  Br17  1  0.31999368  0.77843919  0.92609460  1.0
  Br  Br18  1  0.77843919  0.92609460  0.31999368  1.0
  Br  Br19  1  0.92609460  0.31999368  0.77843919  1.0

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