NaNd(BIr)4

高熵材料 HEA

MP-ID: mp-3250517 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NaNd(BIr)4

MP-ID

mp-3250517

Elements

Sites

Density

11.0661

g/cm³

Volume

146.96

Å³

Cell a

7.0667

Cell b

6.1124

Cell c

5.5004

α Angle

74.76

β Angle

56.57

γ Angle

48.68

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
16.60	5.3406	4.5	(1,1,0)
19.18	4.6277	4.3	(1,0,1)
19.60	4.5304	60.8	(1,1,1)
19.60	4.5304	20.3	(1,0,0)
25.47	3.4974	2.7	(0,1,-1)
30.06	2.9730	1.4	(0,1,1)
30.82	2.9008	77.5	(1,2,0)
30.82	2.9008	25.8	(2,1,0)
33.56	2.6703	21.7	(2,2,0)
33.79	2.6527	16.4	(2,0,1)
34.53	2.5977	3.0	(1,2,1)
35.90	2.5013	100.0	(1,1,2)
38.92	2.3139	41.2	(2,0,2)
39.79	2.2652	1.5	(2,0,0)
41.61	2.1707	38.7	(0,2,-1)
41.61	2.1707	12.9	(3,1,1)
46.21	1.9646	16.2	(2,3,0)
46.21	1.9646	5.4	(3,2,0)
47.69	1.9069	8.1	(1,2,2)
49.96	1.8255	26.0	(3,3,2)
49.96	1.8255	8.7	(3,1,0)
52.32	1.7487	7.3	(0,2,-2)
52.32	1.7487	7.3	(4,2,2)
52.48	1.7437	3.2	(2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.67728

eV/atom

Energy/atom

-27.85778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8578

eV/atom

Volume/atom

14.70

Å³

c/a Ratio

0.7784

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.7118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4424

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.699

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcylx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250517

Reference Citation

The crystal structure and related material properties of NaNd(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3250517, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaNd(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06669212
_cell_length_b   6.11237170
_cell_length_c   5.50044222
_cell_angle_alpha   74.75777935
_cell_angle_beta   56.56677838
_cell_angle_gamma   48.67543706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNd(BIr)4
_chemical_formula_sum   'Na1 Nd1 B4 Ir4'
_cell_volume   146.95665856
_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
  Nd  Nd1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.17950284  0.82049716  0.17950284  1.0
  B  B3  1  0.07462712  0.42537288  0.07462712  1.0
  B  B4  1  0.82049716  0.17950284  0.82049716  1.0
  B  B5  1  0.42537288  0.07462712  0.42537288  1.0
  Ir  Ir6  1  0.87110192  0.87110192  0.12889808  1.0
  Ir  Ir7  1  0.12889808  0.12889808  0.87110192  1.0
  Ir  Ir8  1  0.38206739  0.38206739  0.11793261  1.0
  Ir  Ir9  1  0.11793261  0.11793261  0.38206739  1.0

Get direct link