NaEr(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3248011 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaEr(BIr)4

MP-ID

mp-3248011

Elements

Sites

Density

11.5954

g/cm³

Volume

143.55

Å³

Cell a

7.0788

Cell b

6.1177

Cell c

5.4328

α Angle

75.33

β Angle

56.73

γ Angle

47.94

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
16.46	5.3861	7.6	(1,1,0)
19.32	4.5935	5.7	(1,0,1)
19.89	4.4644	18.9	(0,1,0)
19.89	4.4644	56.6	(1,1,1)
25.49	3.4951	4.9	(0,1,-1)
30.82	2.9010	1.8	(0,1,1)
30.86	2.8975	80.3	(1,2,0)
30.86	2.8975	26.8	(2,1,0)
33.27	2.6930	21.0	(2,2,0)
34.14	2.6265	15.4	(1,-1,1)
35.14	2.5541	2.2	(1,2,1)
35.14	2.5541	2.2	(1,0,-1)
36.64	2.4528	100.0	(1,-1,0)
38.76	2.3232	1.0	(1,2,-1)
38.76	2.3232	1.0	(3,2,1)
39.23	2.2967	42.7	(2,0,2)
40.41	2.2322	1.6	(0,2,0)
40.41	2.2322	1.6	(2,0,0)
41.78	2.1622	13.2	(0,2,-1)
41.78	2.1622	39.6	(3,2,2)
42.80	2.1127	1.4	(1,-1,2)
46.01	1.9726	13.1	(2,3,0)
46.01	1.9726	13.1	(2,2,-1)
48.86	1.8640	7.2	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.66833

eV/atom

Energy/atom

-28.29958

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2996

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.7675

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

1.1527

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4258

smaller = more stable mixing

VEC

6.100

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)

aaahcutn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248011

Reference Citation

The crystal structure and related material properties of NaEr(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3248011, 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_NaEr(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07884130
_cell_length_b   6.11764615
_cell_length_c   5.43283767
_cell_angle_alpha   75.33259269
_cell_angle_beta   56.72558467
_cell_angle_gamma   47.94182289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaEr(BIr)4
_chemical_formula_sum   'Na1 Er1 B4 Ir4'
_cell_volume   143.54539813
_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  0.25000000  0.25000000  0.25000000  1.0
  Er  Er1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.32230624  0.67769376  0.32230624  1.0
  B  B3  1  0.57044029  0.92955971  0.57044029  1.0
  B  B4  1  0.67769376  0.32230624  0.67769376  1.0
  B  B5  1  0.92955971  0.57044029  0.92955971  1.0
  Ir  Ir6  1  0.62971911  0.62971911  0.37028089  1.0
  Ir  Ir7  1  0.87853674  0.87853674  0.62146326  1.0
  Ir  Ir8  1  0.62146326  0.62146326  0.87853674  1.0
  Ir  Ir9  1  0.37028089  0.37028089  0.62971911  1.0

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