CaLaB4Ir5

高熵材料 HEA

MP-ID: mp-3251361 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CaLaB4Ir5

MP-ID

mp-3251361

Elements

Sites

Density

12.5442

g/cm³

Volume

156.64

Å³

Cell a

7.5504

Cell b

6.3236

Cell c

5.6915

α Angle

77.67

β Angle

54.90

γ Angle

47.43

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
15.59	5.6834	10.1	(1,1,0)
17.84	4.9707	40.0	(1,0,1)
19.93	4.4550	9.6	(1,0,0)
23.78	3.7416	9.0	(2,1,1)
29.94	2.9841	16.2	(1,1,-1)
29.94	2.9841	16.2	(2,2,1)
31.48	2.8417	34.6	(2,2,0)
32.29	2.7724	7.3	(0,1,1)
32.45	2.7594	1.8	(2,0,1)
36.05	2.4917	3.1	(1,0,-1)
36.14	2.4853	53.2	(2,0,2)
36.42	2.4670	44.4	(3,2,1)
37.13	2.4212	100.0	(1,1,2)
39.58	2.2771	2.2	(3,1,2)
39.62	2.2748	4.7	(0,1,-2)
39.62	2.2748	14.0	(3,1,1)
40.50	2.2275	1.0	(0,0,2)
40.50	2.2275	3.0	(2,0,0)
44.00	2.0579	6.5	(2,2,-1)
45.72	1.9844	13.2	(2,1,-1)
45.72	1.9844	13.2	(2,3,1)
48.02	1.8945	1.9	(3,3,0)
48.67	1.8708	24.2	(4,2,2)
49.24	1.8506	6.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.78743

eV/atom

Energy/atom

-30.60245

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6025

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

0.7538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.7849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4228

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.424

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8384

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251361

Reference Citation

The crystal structure and related material properties of CaLaB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3251361, 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_CaLaB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55043789
_cell_length_b   6.32356436
_cell_length_c   5.69153283
_cell_angle_alpha   77.66933091
_cell_angle_beta   54.90396860
_cell_angle_gamma   47.42670570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaB4Ir5
_chemical_formula_sum   'Ca1 La1 B4 Ir5'
_cell_volume   156.64102417
_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  0.14458228  0.14458228  0.85541772  1.0
  La  La1  1  0.86233627  0.86233627  0.13766373  1.0
  B  B2  1  0.78874606  0.46907061  0.53092939  1.0
  B  B3  1  0.20753680  0.53013021  0.46986979  1.0
  B  B4  1  0.53013021  0.20753680  0.79246320  1.0
  B  B5  1  0.46907061  0.78874606  0.21125394  1.0
  Ir  Ir6  1  0.50032401  0.50032401  0.49967599  1.0
  Ir  Ir7  1  0.50056663  0.50056663  0.99943337  1.0
  Ir  Ir8  1  0.00056663  0.00056663  0.49943337  1.0
  Ir  Ir9  1  0.74806975  0.74806975  0.75193025  1.0
  Ir  Ir10  1  0.24806975  0.24806975  0.25193025  1.0

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