La3Nd5(YIr2)2

高熵材料 HEA

MP-ID: mp-3295446 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La3Nd5(YIr2)2

MP-ID

mp-3295446

Elements

Sites

Density

8.5644

g/cm³

Volume

404.18

Å³

Cell a

6.7321

Cell b

7.2228

Cell c

8.9882

α Angle

95.58

β Angle

111.52

γ Angle

90.52

Space Group

Point Group

Crystal System

Triclinic

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
10.64	8.3126	2.6	(0,0,1)
14.16	6.2555	4.5	(1,0,0)
14.23	6.2238	2.5	(1,0,-1)
19.18	4.6282	100.0	(1,-1,-1)
19.26	4.6078	99.4	(1,1,0)
20.69	4.2939	6.0	(1,0,1)
20.84	4.2632	5.4	(1,0,-2)
21.38	4.1563	51.5	(0,0,2)
23.17	3.8386	16.5	(1,-1,1)
23.42	3.7980	14.7	(1,1,-2)
24.80	3.5901	3.1	(0,2,0)
25.09	3.5488	1.1	(1,1,1)
25.11	3.5464	1.4	(1,-1,-2)
25.95	3.4337	12.9	(0,2,-1)
28.05	3.1807	16.0	(1,-2,0)
28.12	3.1734	17.9	(0,2,1)
28.29	3.1551	18.4	(1,2,-1)
28.54	3.1277	10.4	(2,0,0)
28.69	3.1119	10.1	(2,0,-2)
29.12	3.0665	5.2	(1,-2,-1)
29.21	3.0572	40.0	(2,-1,-1)
29.27	3.0509	5.5	(1,2,0)
29.40	3.0381	37.8	(2,1,-1)
29.88	2.9899	61.6	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.63528

eV/atom

Energy/atom

-35.37735

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3774

eV/atom

Volume/atom

28.87

Å³

c/a Ratio

1.3351

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

Nd · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

0.4478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4784

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.546

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295446

Reference Citation

The crystal structure and related material properties of La3Nd5(YIr2)2 were obtained from the Materials Project database (MP-ID: mp-3295446, 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_La3Nd5(YIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73210137
_cell_length_b   7.22281026
_cell_length_c   8.98819836
_cell_angle_alpha   95.57851406
_cell_angle_beta   111.52109694
_cell_angle_gamma   90.51588458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Nd5(YIr2)2
_chemical_formula_sum   'La3 Nd5 Y2 Ir4'
_cell_volume   404.18177171
_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  0.98291883  0.91320361  0.18812912  1.0
  La  La1  1  0.79502310  0.58673990  0.81646498  1.0
  La  La2  1  0.01908299  0.08830170  0.81560730  1.0
  Nd  Nd3  1  0.20782445  0.41889544  0.18410461  1.0
  Nd  Nd4  1  0.64422367  0.81604849  0.42945407  1.0
  Nd  Nd5  1  0.21551946  0.68036736  0.56937650  1.0
  Nd  Nd6  1  0.35318823  0.18363568  0.56942576  1.0
  Nd  Nd7  1  0.78049999  0.31705221  0.42737336  1.0
  Y  Y8  1  0.43766009  0.75042652  0.99940494  1.0
  Y  Y9  1  0.56351239  0.24937999  0.00179323  1.0
  Ir  Ir10  1  0.81531757  0.57348236  0.21136065  1.0
  Ir  Ir11  1  0.60074291  0.92501563  0.78132322  1.0
  Ir  Ir12  1  0.18416627  0.42572288  0.78953477  1.0
  Ir  Ir13  1  0.40031903  0.07172723  0.21664649  1.0

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