La4YIrPt2

高熵材料 HEA

MP-ID: mp-3296182 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

La4YIrPt2

MP-ID

mp-3296182

Elements

Sites

Density

9.4203

g/cm³

Volume

865.08

Å³

Cell a

11.5001

Cell b

11.5001

Cell c

6.5411

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

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
10.88	8.1318	15.3	(1,1,0)
15.41	5.7501	4.0	(2,0,0)
21.86	4.0659	4.8	(2,2,0)
21.99	4.0430	67.2	(2,1,1)
24.48	3.6367	14.3	(3,1,0)
27.27	3.2706	6.6	(0,0,2)
28.07	3.1785	81.5	(3,1,1)
28.37	3.1458	6.9	(1,0,2)
29.44	3.0343	2.1	(1,1,2)
31.11	2.8750	1.0	(4,0,0)
31.20	2.8669	90.6	(3,2,1)
31.47	2.8429	14.3	(2,0,2)
32.44	2.7598	94.3	(2,1,2)
33.05	2.7106	7.4	(3,3,0)
34.89	2.5715	100.0	(4,2,0)
34.97	2.5657	91.6	(4,1,1)
36.10	2.4881	45.9	(3,0,2)
36.97	2.4318	55.1	(3,1,2)
37.58	2.3932	29.7	(4,2,1)
39.46	2.2835	28.7	(3,2,2)
39.98	2.2554	15.9	(5,1,0)
41.62	2.1698	6.1	(5,0,1)
41.83	2.1593	31.8	(4,0,2)
42.60	2.1222	5.0	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.97926

eV/atom

Energy/atom

-37.80770

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8077

eV/atom

Volume/atom

27.03

Å³

c/a Ratio

0.5688

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0143

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.2907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5485

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.075

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296182

Reference Citation

The crystal structure and related material properties of La4YIrPt2 were obtained from the Materials Project database (MP-ID: mp-3296182, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La4YIrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.50013895
_cell_length_b   11.50013895
_cell_length_c   6.54109353
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4YIrPt2
_chemical_formula_sum   'La16 Y4 Ir4 Pt8'
_cell_volume   865.08052438
_cell_formula_units_Z   4
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
  La  La0  1  0.29212848  0.08788985  0.38564365  1.0
  La  La1  1  0.29212848  0.91211015  0.88564365  1.0
  La  La2  1  0.70787152  0.08788985  0.88564365  1.0
  La  La3  1  0.70787152  0.91211015  0.38564365  1.0
  La  La4  1  0.58788985  0.79212848  0.88564365  1.0
  La  La5  1  0.58788985  0.20787152  0.38564365  1.0
  La  La6  1  0.41211015  0.79212848  0.38564365  1.0
  La  La7  1  0.41211015  0.20787152  0.88564365  1.0
  La  La8  1  0.20787152  0.41211015  0.61435635  1.0
  La  La9  1  0.20787152  0.58788985  0.11435635  1.0
  La  La10  1  0.79212848  0.41211015  0.11435635  1.0
  La  La11  1  0.79212848  0.58788985  0.61435635  1.0
  La  La12  1  0.91211015  0.70787152  0.11435635  1.0
  La  La13  1  0.91211015  0.29212848  0.61435635  1.0
  La  La14  1  0.08788985  0.70787152  0.61435635  1.0
  La  La15  1  0.08788985  0.29212848  0.11435635  1.0
  Y  Y16  1  0.00000000  0.00000000  0.50000000  1.0
  Y  Y17  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y18  1  0.50000000  0.50000000  0.00000000  1.0
  Y  Y19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.12313840  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.62313840  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.87686160  1.0
  Ir  Ir23  1  0.00000000  0.50000000  0.37686160  1.0
  Pt  Pt24  1  0.85223077  0.14776923  0.25000000  1.0
  Pt  Pt25  1  0.85223077  0.85223077  0.75000000  1.0
  Pt  Pt26  1  0.14776923  0.14776923  0.75000000  1.0
  Pt  Pt27  1  0.14776923  0.85223077  0.25000000  1.0
  Pt  Pt28  1  0.64776923  0.35223077  0.75000000  1.0
  Pt  Pt29  1  0.64776923  0.64776923  0.25000000  1.0
  Pt  Pt30  1  0.35223077  0.35223077  0.25000000  1.0
  Pt  Pt31  1  0.35223077  0.64776923  0.75000000  1.0

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