NdB2IrRh

高熵材料 HEA

MP-ID: mp-3250455 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

NdB2IrRh

MP-ID

mp-3250455

Elements

Sites

Density

10.2474

g/cm³

Volume

149.40

Å³

Cell a

7.0041

Cell b

6.0520

Cell c

5.5865

α Angle

73.88

β Angle

56.11

γ Angle

50.02

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
19.00	4.6712	7.6	(1,0,1)
19.30	4.5998	16.0	(1,0,0)
25.59	3.4806	13.9	(2,1,1)
29.14	3.0642	2.8	(0,1,1)
31.07	2.8785	100.0	(2,1,0)
33.40	2.6830	2.7	(2,0,1)
33.93	2.6424	5.3	(1,0,-1)
33.93	2.6424	5.3	(1,2,1)
34.37	2.6095	4.6	(2,2,0)
35.02	2.5621	95.0	(1,-1,0)
38.55	2.3356	37.8	(2,0,2)
39.56	2.2781	1.2	(3,2,1)
39.56	2.2781	1.2	(1,2,-1)
41.62	2.1701	50.5	(3,1,1)
46.32	1.9601	1.7	(1,-1,-1)
47.00	1.9333	10.4	(3,2,0)
47.00	1.9333	10.4	(3,3,1)
49.04	1.8575	1.4	(2,-1,1)
49.88	1.8282	4.6	(3,1,0)
49.88	1.8282	4.6	(3,3,2)
51.90	1.7616	1.3	(3,0,2)
52.28	1.7500	3.4	(3,0,1)
52.28	1.7500	1.1	(1,-2,1)
52.59	1.7403	1.8	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.80681

eV/atom

Energy/atom

-24.92807

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9281

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

0.7976

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

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.8010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4107

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.340

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250455

Reference Citation

The crystal structure and related material properties of NdB2IrRh were obtained from the Materials Project database (MP-ID: mp-3250455, 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_NdB2IrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00407252
_cell_length_b   6.05197134
_cell_length_c   5.58652010
_cell_angle_alpha   73.87634316
_cell_angle_beta   56.10658240
_cell_angle_gamma   50.01707339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdB2IrRh
_chemical_formula_sum   'Nd2 B4 Ir2 Rh2'
_cell_volume   149.40082919
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.18195528  0.81804472  0.18195528  1.0
  B  B3  1  0.07267372  0.42732628  0.07267372  1.0
  B  B4  1  0.81804472  0.18195528  0.81804472  1.0
  B  B5  1  0.42732628  0.07267372  0.42732628  1.0
  Ir  Ir6  1  0.38186645  0.38186645  0.11813355  1.0
  Ir  Ir7  1  0.11813355  0.11813355  0.38186645  1.0
  Rh  Rh8  1  0.86930771  0.86930771  0.13069229  1.0
  Rh  Rh9  1  0.13069229  0.13069229  0.86930771  1.0

Get direct link