NaDy(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3248988 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaDy(BIr)4

MP-ID

mp-3248988

Elements

Sites

Density

11.4874

g/cm³

Volume

144.21

Å³

Cell a

7.0766

Cell b

6.1155

Cell c

5.4468

α Angle

75.23

β Angle

56.68

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
16.49	5.3764	6.8	(1,1,0)
19.29	4.6013	5.4	(1,0,1)
19.83	4.4773	38.5	(1,0,0)
19.83	4.4772	38.5	(0,1,0)
25.48	3.4959	4.4	(2,1,1)
30.67	2.9146	1.7	(0,1,1)
30.86	2.8980	53.0	(2,1,0)
30.86	2.8979	53.0	(1,2,0)
33.33	2.6882	21.3	(2,2,0)
34.06	2.6321	7.9	(2,0,1)
34.06	2.6320	7.9	(1,-1,1)
35.02	2.5624	2.0	(1,0,-1)
35.02	2.5623	2.0	(1,2,1)
36.49	2.4622	100.0	(1,-1,0)
38.80	2.3211	1.9	(3,2,1)
39.16	2.3007	42.4	(2,0,2)
40.29	2.2387	1.5	(2,0,0)
40.29	2.2386	1.5	(0,2,0)
41.74	2.1640	26.3	(3,1,1)
41.74	2.1640	26.2	(0,2,-1)
42.75	2.1151	1.2	(3,1,2)
46.05	1.9709	12.6	(3,2,0)
46.05	1.9708	12.6	(3,3,1)
48.63	1.8721	3.7	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.67782

eV/atom

Energy/atom

-28.11470

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1147

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

0.7697

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

1.1465

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4290

smaller = more stable mixing

VEC

5.900

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)

aaahcwfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248988

Reference Citation

The crystal structure and related material properties of NaDy(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3248988, 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_NaDy(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07660248
_cell_length_b   6.11551323
_cell_length_c   5.44674506
_cell_angle_alpha   75.22613462
_cell_angle_beta   56.68274929
_cell_angle_gamma   48.09366909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDy(BIr)4
_chemical_formula_sum   'Na1 Dy1 B4 Ir4'
_cell_volume   144.20661820
_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  0.49988900  0.50011100  0.49988900  1.0
  Dy  Dy1  1  0.75000784  0.74999216  0.75000784  1.0
  B  B2  1  0.17957729  0.82042271  0.17957729  1.0
  B  B3  1  0.07277163  0.42722837  0.07277163  1.0
  B  B4  1  0.82045463  0.17954537  0.82045463  1.0
  B  B5  1  0.42725896  0.07274104  0.42725896  1.0
  Ir  Ir6  1  0.87150224  0.87148217  0.12852692  1.0
  Ir  Ir7  1  0.12852692  0.12848867  0.87150224  1.0
  Ir  Ir8  1  0.38017157  0.38012363  0.11983993  1.0
  Ir  Ir9  1  0.11983993  0.11986487  0.38017157  1.0

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