LiNd3Al7Zn

高熵材料 HEA

MP-ID: mp-3293996 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

LiNd3Al7Zn

MP-ID

mp-3293996

Elements

Sites

Density

4.8164

g/cm³

Volume

239.25

Å³

Cell a

9.3548

Cell b

9.3548

Cell c

9.3548

α Angle

34.90

β Angle

34.90

γ Angle

34.90

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.08	8.7760	5.5	(1,1,1)
18.57	4.7783	68.4	(1,0,0)
19.47	4.5583	7.1	(1,1,0)
20.24	4.3880	22.8	(2,2,2)
22.75	3.9092	4.1	(1,1,2)
22.75	3.9092	8.3	(2,1,1)
24.94	3.5709	3.9	(2,2,1)
30.05	2.9742	75.9	(3,2,2)
30.56	2.9253	2.8	(3,3,3)
31.90	2.8053	87.7	(1,0,-1)
32.87	2.7248	50.2	(3,3,2)
33.54	2.6721	2.6	(2,1,0)
37.16	2.4192	41.2	(1,1,-1)
37.65	2.3891	7.2	(2,0,0)
38.07	2.3636	100.0	(3,2,1)
38.91	2.3148	4.6	(4,3,3)
39.54	2.2792	9.7	(2,2,0)
40.91	2.2060	4.0	(3,1,1)
41.14	2.1940	5.6	(4,4,4)
42.08	2.1471	9.9	(4,4,3)
44.39	2.0408	7.8	(3,3,1)
44.76	2.0248	8.5	(4,3,2)
46.46	1.9546	8.4	(4,2,2)
48.71	1.8694	3.5	(5,4,4)

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Energy Properties

Formation Energy/atom

-0.49656

eV/atom

Energy/atom

-12.71956

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7196

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Al · 0.583

Element Family

PostTransition-Noble

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0751

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9387

J/mol·K

Ω Parameter

0.3208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2463

smaller = more stable mixing

VEC

3.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.867

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7755

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293996

Reference Citation

The crystal structure and related material properties of LiNd3Al7Zn were obtained from the Materials Project database (MP-ID: mp-3293996, 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_LiNd3Al7Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35475967
_cell_length_b   9.35475959
_cell_length_c   9.35475977
_cell_angle_alpha   34.90084815
_cell_angle_beta   34.90084807
_cell_angle_gamma   34.90084746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd3Al7Zn
_chemical_formula_sum   'Li1 Nd3 Al7 Zn1'
_cell_volume   239.24882678
_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
  Li  Li0  1  0.66493022  0.66493022  0.66493022  1.0
  Nd  Nd1  1  0.14161441  0.14161441  0.14161441  1.0
  Nd  Nd2  1  0.86005921  0.86005921  0.86005921  1.0
  Nd  Nd3  1  0.00025642  0.00025642  0.00025642  1.0
  Al  Al4  1  0.58372454  0.58372454  0.07535591  1.0
  Al  Al5  1  0.41660604  0.92320863  0.41660604  1.0
  Al  Al6  1  0.58372454  0.07535591  0.58372454  1.0
  Al  Al7  1  0.07535591  0.58372454  0.58372454  1.0
  Al  Al8  1  0.41660604  0.41660604  0.92320863  1.0
  Al  Al9  1  0.49883356  0.49883356  0.49883356  1.0
  Al  Al10  1  0.92320863  0.41660604  0.41660604  1.0
  Zn  Zn11  1  0.33508149  0.33508149  0.33508149  1.0

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