NaTb(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3252650 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaTb(BIr)4

MP-ID

mp-3252650

Elements

Sites

Density

11.4167

g/cm³

Volume

144.58

Å³

Cell a

7.0863

Cell b

6.1203

Cell c

5.4533

α Angle

75.26

β Angle

56.64

γ Angle

48.09

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

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
16.47	5.3822	6.1	(1,1,0)
19.26	4.6096	4.9	(1,0,1)
19.82	4.4792	73.9	(1,0,0)
25.44	3.5011	4.0	(2,1,1)
30.68	2.9138	1.6	(0,1,1)
30.83	2.9003	100.0	(2,1,0)
33.29	2.6911	20.5	(2,2,0)
34.02	2.6355	11.3	(2,0,1)
34.02	2.6355	3.8	(1,-1,1)
35.02	2.5624	3.8	(1,0,-1)
36.48	2.4630	94.5	(1,1,2)
38.75	2.3240	1.7	(3,2,1)
39.08	2.3048	40.2	(2,0,2)
40.27	2.2396	1.3	(2,0,0)
40.27	2.2396	1.3	(2,2,2)
41.69	2.1667	37.2	(3,1,1)
41.69	2.1667	12.4	(0,2,-1)
42.68	2.1187	1.1	(3,1,2)
46.01	1.9727	17.9	(3,2,0)
46.01	1.9727	6.0	(2,3,0)
48.64	1.8718	7.1	(0,2,1)
50.21	1.8169	15.8	(3,1,0)
50.21	1.8169	15.8	(3,3,2)
52.26	1.7505	13.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.68142

eV/atom

Energy/atom

-28.04277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0428

eV/atom

Volume/atom

14.46

Å³

c/a Ratio

0.7696

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

1.1439

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4494

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.390

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252650

Reference Citation

The crystal structure and related material properties of NaTb(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3252650, 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_NaTb(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08632275
_cell_length_b   6.12028138
_cell_length_c   5.45329686
_cell_angle_alpha   75.26306277
_cell_angle_beta   56.64332033
_cell_angle_gamma   48.09362090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTb(BIr)4
_chemical_formula_sum   'Na1 Tb1 B4 Ir4'
_cell_volume   144.57953920
_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  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.17916597  0.82083403  0.17916597  1.0
  B  B3  1  0.07313413  0.42686587  0.07313413  1.0
  B  B4  1  0.82083403  0.17916497  0.82083403  1.0
  B  B5  1  0.42686587  0.07313413  0.42686587  1.0
  Ir  Ir6  1  0.87158976  0.87158976  0.12841024  1.0
  Ir  Ir7  1  0.12841024  0.12841024  0.87158976  1.0
  Ir  Ir8  1  0.38018420  0.38018420  0.11981580  1.0
  Ir  Ir9  1  0.11981580  0.11981580  0.38018420  1.0

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