NaHoB4Ir5

高熵材料 HEA

MP-ID: mp-3251396 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

NaHoB4Ir5

MP-ID

mp-3251396

Elements

Sites

Density

13.2404

g/cm³

Volume

149.53

Å³

Cell a

7.4342

Cell b

6.2671

Cell c

5.5649

α Angle

77.60

β Angle

55.42

γ Angle

46.98

Space Group

Fmm2

Point Group

mm2

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
15.72	5.6381	15.9	(1,1,0)
18.31	4.8456	37.3	(1,0,1)
20.23	4.3897	2.8	(1,0,0)
20.23	4.3897	8.5	(0,1,0)
24.22	3.6749	13.8	(0,1,-1)
30.28	2.9513	15.7	(2,1,0)
30.28	2.9513	15.7	(1,2,0)
31.74	2.8190	33.5	(2,2,0)
32.72	2.7366	7.0	(0,1,1)
33.17	2.7010	2.4	(2,0,1)
36.50	2.4619	4.7	(1,0,-1)
36.89	2.4367	46.2	(1,2,-1)
37.11	2.4228	51.4	(2,0,2)
37.75	2.3828	100.0	(1,-1,0)
40.33	2.2361	4.5	(3,1,1)
40.33	2.2361	13.6	(0,2,-1)
40.53	2.2260	3.2	(1,-1,2)
41.13	2.1949	4.6	(2,0,0)
41.13	2.1949	1.5	(2,2,2)
44.44	2.0385	4.8	(2,2,-1)
44.44	2.0385	4.8	(2,3,0)
46.23	1.9636	27.3	(2,1,-1)
48.44	1.8794	1.6	(3,3,0)
49.61	1.8374	11.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.63831

eV/atom

Energy/atom

-30.42265

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4227

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

0.7486

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1622

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6627

J/mol·K

Ω Parameter

1.1449

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4158

smaller = more stable mixing

VEC

6.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczts

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251396

Reference Citation

The crystal structure and related material properties of NaHoB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3251396, 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_NaHoB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43421369
_cell_length_b   6.26710697
_cell_length_c   5.56494024
_cell_angle_alpha   77.60050364
_cell_angle_beta   55.42104880
_cell_angle_gamma   46.97846473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHoB4Ir5
_chemical_formula_sum   'Na1 Ho1 B4 Ir5'
_cell_volume   149.52501036
_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  0.64823848  0.64823948  0.35176152  1.0
  Ho  Ho1  1  0.37071189  0.37071289  0.62928811  1.0
  B  B2  1  0.28612219  0.97569111  0.02430989  1.0
  B  B3  1  0.01966276  0.70762664  0.29237436  1.0
  B  B4  1  0.97569011  0.28612319  0.71387781  1.0
  B  B5  1  0.70762564  0.01966376  0.98033624  1.0
  Ir  Ir6  1  0.99661000  0.99661000  0.00339000  1.0
  Ir  Ir7  1  0.49994944  0.49994744  0.00005156  1.0
  Ir  Ir8  1  0.24772003  0.24771803  0.25228097  1.0
  Ir  Ir9  1  0.99994844  0.99994844  0.50005156  1.0
  Ir  Ir10  1  0.74772003  0.74771803  0.75228097  1.0

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