Ac3La(InIr)4

高熵材料 HEA

MP-ID: mp-3293955 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ac3La(InIr)4

MP-ID

mp-3293955

Elements

Sites

Density

11.6382

g/cm³

Volume

292.21

Å³

Cell a

4.4396

Cell b

7.5131

Cell c

8.7608

α Angle

90.16

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.10	8.7607	2.0	(0,0,1)
11.78	7.5131	1.5	(0,1,0)
20.27	4.3804	4.5	(0,0,2)
23.27	3.8221	1.4	(1,1,0)
23.48	3.7888	14.4	(0,1,-2)
23.54	3.7796	7.6	(0,1,2)
23.68	3.7565	1.1	(0,2,0)
25.41	3.5051	4.7	(1,1,-1)
25.44	3.5014	17.0	(1,1,1)
25.78	3.4560	5.9	(0,2,-1)
25.83	3.4490	2.6	(0,2,1)
31.03	2.8820	64.0	(1,1,-2)
31.08	2.8779	56.6	(1,1,2)
31.19	2.8677	41.5	(1,2,0)
31.33	2.8555	7.2	(0,2,-2)
31.41	2.8476	10.6	(0,2,2)
32.84	2.7271	99.1	(1,2,-1)
32.87	2.7244	24.0	(0,1,-3)
32.88	2.7237	100.0	(1,2,1)
32.94	2.7193	24.3	(0,1,3)
36.84	2.4398	63.6	(1,0,3)
37.32	2.4097	15.9	(0,3,-1)
37.37	2.4061	11.5	(0,3,1)
37.52	2.3969	1.0	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.73300

eV/atom

Energy/atom

-45.35041

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.3504

eV/atom

Volume/atom

24.35

Å³

c/a Ratio

1.9733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

In · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

6.1713

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4532

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.575

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293955

Reference Citation

The crystal structure and related material properties of Ac3La(InIr)4 were obtained from the Materials Project database (MP-ID: mp-3293955, 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_Ac3La(InIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43957363
_cell_length_b   7.51309631
_cell_length_c   8.76077902
_cell_angle_alpha   90.15997233
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3La(InIr)4
_chemical_formula_sum   'Ac3 La1 In4 Ir4'
_cell_volume   292.21415716
_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
  Ac  Ac0  1  0.25000000  0.53812821  0.18024516  1.0
  Ac  Ac1  1  0.75000000  0.46165561  0.81958806  1.0
  Ac  Ac2  1  0.75000000  0.96253230  0.67677925  1.0
  La  La3  1  0.25000000  0.04016962  0.31976164  1.0
  In  In4  1  0.25000000  0.63830760  0.55859261  1.0
  In  In5  1  0.75000000  0.35915401  0.43792385  1.0
  In  In6  1  0.75000000  0.86585143  0.06329493  1.0
  In  In7  1  0.25000000  0.13539580  0.94250635  1.0
  Ir  Ir8  1  0.25000000  0.76240989  0.87262842  1.0
  Ir  Ir9  1  0.75000000  0.23444096  0.13142669  1.0
  Ir  Ir10  1  0.75000000  0.74114879  0.37226038  1.0
  Ir  Ir11  1  0.25000000  0.26080678  0.62499264  1.0

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