CaNd(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3248370 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

CaNd(BIr)4

MP-ID

mp-3248370

Elements

Sites

Density

11.0870

g/cm³

Volume

149.24

Å³

Cell a

7.0918

Cell b

6.1239

Cell c

5.5432

α Angle

74.68

β Angle

56.39

γ Angle

48.93

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	5.3417	4.1	(1,1,0)
19.03	4.6647	3.8	(1,0,1)
19.47	4.5583	66.9	(1,0,0)
19.47	4.5583	22.3	(1,1,1)
25.35	3.5136	5.0	(2,1,1)
29.84	2.9947	1.3	(0,1,1)
30.74	2.9084	33.3	(2,1,0)
30.74	2.9084	100.0	(1,1,-1)
33.54	2.6722	4.5	(2,0,1)
33.54	2.6722	4.5	(1,-1,1)
33.54	2.6722	9.0	(1,0,2)
33.55	2.6709	25.3	(2,2,0)
34.33	2.6122	2.4	(1,0,-1)
34.33	2.6122	2.4	(1,2,1)
35.63	2.5201	65.7	(1,-1,0)
35.63	2.5201	65.7	(1,1,2)
38.60	2.3323	54.3	(2,0,2)
38.85	2.3178	1.4	(3,2,1)
39.54	2.2792	1.0	(0,0,2)
41.39	2.1815	16.7	(3,1,1)
41.39	2.1815	16.7	(0,2,-1)
41.39	2.1815	33.4	(0,1,-2)
46.14	1.9672	7.2	(3,2,0)
46.14	1.9672	14.3	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.81354

eV/atom

Energy/atom

-28.34146

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3415

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

0.7816

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

0.7665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4272

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.472

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248370

Reference Citation

The crystal structure and related material properties of CaNd(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3248370, 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_CaNd(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09175408
_cell_length_b   6.12389787
_cell_length_c   5.54320635
_cell_angle_alpha   74.68126231
_cell_angle_beta   56.39198871
_cell_angle_gamma   48.92676956
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd(BIr)4
_chemical_formula_sum   'Ca1 Nd1 B4 Ir4'
_cell_volume   149.23892187
_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  0.25000000  0.25000000  0.25000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.32378528  0.67621472  0.32378528  1.0
  B  B3  1  0.56989510  0.93010490  0.56989510  1.0
  B  B4  1  0.67621472  0.32378528  0.67621472  1.0
  B  B5  1  0.93010490  0.56989510  0.93010490  1.0
  Ir  Ir6  1  0.63132485  0.63132485  0.36867515  1.0
  Ir  Ir7  1  0.87926324  0.87926324  0.62073676  1.0
  Ir  Ir8  1  0.62073676  0.62073676  0.87926324  1.0
  Ir  Ir9  1  0.36867515  0.36867515  0.63132485  1.0

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