NaTmB4Ir5

高熵材料 HEA

MP-ID: mp-3251400 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

NaTmB4Ir5

MP-ID

mp-3251400

Elements

Sites

Density

13.3411

g/cm³

Volume

148.90

Å³

Cell a

7.4251

Cell b

6.2682

Cell c

5.5484

α Angle

77.59

β Angle

55.54

γ Angle

46.87

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
15.71	5.6408	32.9	(1,1,0)
18.37	4.8284	70.1	(1,0,1)
20.26	4.3836	10.8	(1,0,0)
20.26	4.3836	10.8	(1,1,1)
24.26	3.6681	27.9	(0,1,-1)
30.30	2.9502	15.5	(1,2,0)
30.30	2.9502	46.4	(2,1,0)
31.73	2.8204	64.4	(2,2,0)
32.76	2.7334	13.1	(0,1,1)
33.26	2.6936	1.2	(1,-1,1)
33.26	2.6936	1.2	(2,0,1)
33.26	2.6936	2.3	(2,1,2)
36.53	2.4598	9.5	(1,2,1)
36.91	2.4354	91.3	(1,2,-1)
37.24	2.4142	100.0	(2,0,2)
37.82	2.3787	97.9	(1,-1,0)
37.82	2.3787	97.9	(1,1,2)
40.41	2.2323	17.7	(0,2,-1)
40.41	2.2323	17.7	(3,2,2)
40.65	2.2195	6.7	(1,-1,2)
41.19	2.1918	6.4	(2,0,0)
41.19	2.1918	6.4	(2,2,2)
44.44	2.0387	4.9	(2,3,0)
44.44	2.0387	14.7	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.63296

eV/atom

Energy/atom

-30.62090

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6209

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

0.7473

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

1.1488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4128

smaller = more stable mixing

VEC

6.455

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)

aaahcztw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251400

Reference Citation

The crystal structure and related material properties of NaTmB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3251400, 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_NaTmB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42509611
_cell_length_b   6.26821674
_cell_length_c   5.54840577
_cell_angle_alpha   77.59418171
_cell_angle_beta   55.53598297
_cell_angle_gamma   46.86984923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTmB4Ir5
_chemical_formula_sum   'Na1 Tm1 B4 Ir5'
_cell_volume   148.89543330
_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  0.64793559  0.64793659  0.35206441  1.0
  Tm  Tm1  1  0.37188915  0.37188915  0.62811085  1.0
  B  B2  1  0.28579691  0.97645854  0.02354246  1.0
  B  B3  1  0.01887345  0.70765692  0.29234408  1.0
  B  B4  1  0.97645754  0.28579691  0.71420309  1.0
  B  B5  1  0.70765592  0.01887445  0.98112655  1.0
  Ir  Ir6  1  0.99602458  0.99602458  0.00397542  1.0
  Ir  Ir7  1  0.49985323  0.49985123  0.00014777  1.0
  Ir  Ir8  1  0.24783170  0.24782970  0.25216830  1.0
  Ir  Ir9  1  0.99985223  0.99985223  0.50014677  1.0
  Ir  Ir10  1  0.74783170  0.74783070  0.75216830  1.0

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