CaNdB4Ir5

高熵材料 HEA

MP-ID: mp-3250329 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CaNdB4Ir5

MP-ID

mp-3250329

Elements

Sites

Density

12.7237

g/cm³

Volume

155.13

Å³

Cell a

7.5283

Cell b

6.3180

Cell c

5.6602

α Angle

77.67

β Angle

55.07

γ Angle

47.26

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
15.60	5.6813	20.4	(1,1,0)
17.96	4.9395	71.6	(1,0,1)
20.00	4.4404	4.4	(1,1,1)
20.00	4.4404	13.2	(1,0,0)
23.87	3.7276	17.8	(0,1,-1)
30.00	2.9790	15.7	(2,2,1)
30.00	2.9790	47.0	(2,1,0)
31.49	2.8407	64.0	(2,2,0)
32.39	2.7639	13.2	(0,1,1)
32.62	2.7453	3.3	(2,1,2)
36.14	2.4854	6.1	(1,2,1)
36.38	2.4698	100.0	(2,0,2)
36.49	2.4625	85.4	(1,2,-1)
37.28	2.4120	94.8	(1,1,2)
37.28	2.4120	94.8	(1,-1,0)
39.77	2.2666	9.0	(3,2,2)
39.77	2.2666	27.1	(0,2,-1)
39.80	2.2650	4.4	(1,-1,2)
40.64	2.2202	6.1	(2,2,2)
40.64	2.2202	2.0	(2,0,0)
44.05	2.0558	13.2	(3,3,1)
45.81	1.9810	50.5	(2,3,1)
48.04	1.8938	3.6	(3,3,0)
48.87	1.8638	44.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.78068

eV/atom

Energy/atom

-30.56600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5660

eV/atom

Volume/atom

14.10

Å³

c/a Ratio

0.7519

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

0.7743

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4158

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.932

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250329

Reference Citation

The crystal structure and related material properties of CaNdB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3250329, 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_CaNdB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52834153
_cell_length_b   6.31795712
_cell_length_c   5.66020633
_cell_angle_alpha   77.66535218
_cell_angle_beta   55.06985605
_cell_angle_gamma   47.26478071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNdB4Ir5
_chemical_formula_sum   'Ca1 Nd1 B4 Ir5'
_cell_volume   155.12716450
_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
  Ca  Ca0  1  0.14440404  0.14440404  0.85559596  1.0
  Nd  Nd1  1  0.86289823  0.86289823  0.13710177  1.0
  B  B2  1  0.78853226  0.47085648  0.52914352  1.0
  B  B3  1  0.20778026  0.52880314  0.47119686  1.0
  B  B4  1  0.52880314  0.20778026  0.79221974  1.0
  B  B5  1  0.47085648  0.78853226  0.21146774  1.0
  Ir  Ir6  1  0.49896622  0.49896622  0.50103378  1.0
  Ir  Ir7  1  0.50039801  0.50039801  0.99960199  1.0
  Ir  Ir8  1  0.00039801  0.00039801  0.49960199  1.0
  Ir  Ir9  1  0.74848068  0.74848068  0.75151932  1.0
  Ir  Ir10  1  0.24848068  0.24848068  0.25151932  1.0

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