La8Ir5Pd

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295467 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

La8Ir5Pd

MP-ID

mp-3295467

Elements

Sites

Density

9.8562

g/cm³

Volume

367.07

Å³

Cell a

7.8128

Cell b

7.8128

Cell c

7.8128

α Angle

109.13

β Angle

110.15

γ Angle

109.13

Space Group

I-4

Point Group

-4

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
13.82	6.4057	3.8	(1,0,-1)
13.91	6.3653	4.4	(1,-1,0)
19.60	4.5295	1.0	(1,1,-1)
24.12	3.6905	19.4	(2,0,-1)
24.12	3.6905	2.2	(1,1,0)
24.27	3.6673	5.8	(1,-2,1)
24.27	3.6673	5.8	(0,1,-2)
27.86	3.2028	4.7	(2,0,-2)
28.04	3.1826	9.0	(2,-2,0)
31.22	2.8647	100.0	(2,1,-2)
31.26	2.8611	94.4	(2,-2,-1)
31.59	2.8324	21.9	(2,-2,1)
31.59	2.8324	65.7	(1,-2,2)
37.17	2.4189	36.9	(1,-3,0)
37.17	2.4189	12.3	(1,2,0)
37.27	2.4124	10.1	(2,-3,0)
37.27	2.4124	30.3	(0,3,-2)
37.45	2.4015	20.1	(2,-3,1)
37.45	2.4015	28.9	(0,2,-3)
39.80	2.2648	1.9	(2,-2,-2)
39.80	2.2648	1.9	(2,2,-2)
40.33	2.2364	5.4	(2,-2,2)
44.74	2.0257	14.2	(3,1,-3)
44.86	2.0205	4.9	(3,-3,-1)

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Energy Properties

Formation Energy/atom

-0.81220

eV/atom

Energy/atom

-38.14901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.1490

eV/atom

Volume/atom

26.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.2862

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.149%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5444

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295467

Reference Citation

The crystal structure and related material properties of La8Ir5Pd were obtained from the Materials Project database (MP-ID: mp-3295467, 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_La8Ir5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81277266
_cell_length_b   7.81277331
_cell_length_c   7.81277230
_cell_angle_alpha   109.13326776
_cell_angle_beta   110.14926286
_cell_angle_gamma   109.13327543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Ir5Pd
_chemical_formula_sum   'La8 Ir5 Pd1'
_cell_volume   367.06921062
_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
  La  La0  1  0.11773744  0.50489224  0.99572484  1.0
  La  La1  1  0.49589975  0.99657442  0.60714421  1.0
  La  La2  1  0.39285579  0.38875554  0.38943021  1.0
  La  La3  1  0.00067467  0.11124446  0.50410025  1.0
  La  La4  1  0.88715480  0.87798640  0.88226256  1.0
  La  La5  1  0.00427516  0.62201360  0.50916740  1.0
  La  La6  1  0.61056979  0.50342558  0.99932533  1.0
  La  La7  1  0.49083260  0.99510776  0.11284520  1.0
  Ir  Ir8  1  0.12037904  0.87031564  0.24621175  1.0
  Ir  Ir9  1  0.37589612  0.62968436  0.75006340  1.0
  Ir  Ir10  1  0.24993660  0.12583272  0.87962096  1.0
  Ir  Ir11  1  0.75378825  0.37416728  0.62410388  1.0
  Ir  Ir12  1  0.62500000  0.75000000  0.37500000  1.0
  Pd  Pd13  1  0.87500000  0.25000000  0.12500000  1.0

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