NaTm(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3246554 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaTm(BIr)4

MP-ID

mp-3246554

Elements

Sites

Density

11.6391

g/cm³

Volume

143.24

Å³

Cell a

7.0766

Cell b

6.1176

Cell c

5.4262

α Angle

75.35

β Angle

56.76

γ Angle

47.89

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
16.45	5.3880	7.4	(1,1,0)
19.35	4.5878	5.5	(1,0,1)
19.91	4.4602	52.2	(1,0,0)
19.91	4.4602	17.4	(1,1,1)
25.50	3.4930	2.4	(2,1,1)
25.50	3.4930	2.4	(0,1,-1)
30.86	2.8975	1.8	(0,1,1)
30.87	2.8969	100.0	(2,1,0)
33.26	2.6940	19.4	(2,2,0)
34.18	2.6235	7.1	(2,0,1)
34.18	2.6235	7.1	(1,0,2)
35.17	2.5519	4.2	(1,0,-1)
36.68	2.4498	46.6	(1,-1,0)
36.68	2.4498	46.6	(1,1,2)
38.76	2.3231	1.9	(3,2,1)
39.28	2.2939	39.8	(2,0,2)
40.45	2.2301	1.6	(2,0,0)
40.45	2.2301	1.6	(0,0,2)
41.81	2.1608	24.6	(3,1,1)
41.81	2.1608	24.6	(0,1,-2)
42.85	2.1106	1.3	(3,1,2)
46.00	1.9730	1.2	(2,1,-1)
46.01	1.9728	18.6	(3,2,0)
46.01	1.9728	6.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.66485

eV/atom

Energy/atom

-28.41565

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4157

eV/atom

Volume/atom

14.32

Å³

c/a Ratio

0.7668

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

1.1536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4242

smaller = more stable mixing

VEC

6.200

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)

aaahcspm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246554

Reference Citation

The crystal structure and related material properties of NaTm(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3246554, 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_NaTm(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07655199
_cell_length_b   6.11763968
_cell_length_c   5.42615479
_cell_angle_alpha   75.34999254
_cell_angle_beta   56.76071699
_cell_angle_gamma   47.88930875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTm(BIr)4
_chemical_formula_sum   'Na1 Tm1 B4 Ir4'
_cell_volume   143.24492937
_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
  Tm  Tm1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.82017497  0.17982503  0.82017497  1.0
  B  B3  1  0.07194392  0.42805608  0.07194392  1.0
  B  B4  1  0.17982503  0.82017497  0.17982503  1.0
  B  B5  1  0.42805608  0.07194392  0.42805608  1.0
  Ir  Ir6  1  0.12854547  0.12854547  0.87145453  1.0
  Ir  Ir7  1  0.37954125  0.37954125  0.12045875  1.0
  Ir  Ir8  1  0.12045875  0.12045875  0.37954125  1.0
  Ir  Ir9  1  0.87145453  0.87145453  0.12854547  1.0

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