CaLa(BIr)4

高熵材料 HEA

MP-ID: mp-3251114 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

CaLa(BIr)4

MP-ID

mp-3251114

Elements

Sites

Density

10.9137

g/cm³

Volume

150.80

Å³

Cell a

7.0961

Cell b

6.1357

Cell c

5.5647

α Angle

74.49

β Angle

56.43

γ Angle

49.08

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	5.3402	2.4	(1,1,0)
18.99	4.6730	2.5	(1,0,1)
19.37	4.5835	35.0	(1,0,0)
19.37	4.5835	35.0	(1,1,1)
25.33	3.5167	3.0	(2,1,1)
30.68	2.9144	75.7	(2,1,0)
30.68	2.9144	25.2	(1,2,0)
33.43	2.6804	14.1	(2,0,1)
33.56	2.6701	19.6	(2,2,0)
34.09	2.6297	3.2	(1,0,-1)
35.38	2.5373	100.0	(1,-1,0)
38.53	2.3365	40.7	(2,0,2)
41.31	2.1857	12.7	(3,1,1)
41.31	2.1857	25.3	(3,2,2)
41.31	2.1857	12.7	(0,2,-1)
46.10	1.9688	10.1	(3,2,0)
46.11	1.9688	10.1	(3,3,1)
46.92	1.9364	1.8	(1,-1,-1)
46.92	1.9364	5.4	(0,2,1)
49.56	1.8393	8.1	(3,1,0)
49.56	1.8393	8.1	(1,1,-2)
49.56	1.8393	16.1	(3,3,2)
51.92	1.7613	5.7	(3,0,2)
52.01	1.7583	6.8	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.82673

eV/atom

Energy/atom

-28.38732

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3873

eV/atom

Volume/atom

15.08

Å³

c/a Ratio

0.7842

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

0.7769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4345

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.943

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcziw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251114

Reference Citation

The crystal structure and related material properties of CaLa(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3251114, 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_CaLa(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09608727
_cell_length_b   6.13571712
_cell_length_c   5.56466398
_cell_angle_alpha   74.49187948
_cell_angle_beta   56.42701671
_cell_angle_gamma   49.08110257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa(BIr)4
_chemical_formula_sum   'Ca1 La1 B4 Ir4'
_cell_volume   150.79710023
_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
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.32531565  0.67468435  0.32531565  1.0
  B  B3  1  0.56982516  0.93017484  0.56982516  1.0
  B  B4  1  0.67468435  0.32531565  0.67468435  1.0
  B  B5  1  0.93017484  0.56982516  0.93017484  1.0
  Ir  Ir6  1  0.63233803  0.63233803  0.36766197  1.0
  Ir  Ir7  1  0.87944011  0.87944011  0.62055989  1.0
  Ir  Ir8  1  0.62055989  0.62055989  0.87944011  1.0
  Ir  Ir9  1  0.36766197  0.36766197  0.63233803  1.0

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