Li3Zn7Ag3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293939 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li3Zn7Ag3

MP-ID

mp-3293939

Elements

Sites

Density

6.6689

g/cm³

Volume

199.77

Å³

Cell a

9.6271

Cell b

9.6271

Cell c

9.6271

α Angle

30.18

β Angle

30.18

γ Angle

30.18

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
9.63	9.1818	26.0	(1,1,1)
19.33	4.5909	66.0	(2,2,2)
20.72	4.2878	28.8	(1,0,0)
21.46	4.1400	51.8	(1,1,0)
24.24	3.6721	11.4	(1,1,2)
24.24	3.6721	22.8	(2,1,1)
26.14	3.4096	18.6	(2,2,1)
29.18	3.0606	15.2	(3,3,3)
30.67	2.9154	2.0	(3,2,2)
33.21	2.6976	8.6	(3,3,2)
35.83	2.5061	37.0	(1,0,-1)
38.72	2.3258	18.7	(3,3,4)
38.72	2.3258	37.4	(4,3,3)
39.25	2.2955	15.4	(4,4,4)
41.03	2.1997	23.0	(3,2,1)
41.03	2.1997	23.0	(3,1,2)
41.64	2.1691	72.6	(4,4,3)
41.75	2.1637	100.0	(1,1,-1)
42.15	2.1439	16.4	(0,0,2)
42.15	2.1439	32.8	(2,0,0)
43.73	2.0700	13.1	(2,2,0)
44.89	2.0193	36.2	(3,1,1)
44.89	2.0193	18.1	(1,3,1)
46.85	1.9390	71.2	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.16548

eV/atom

Energy/atom

-10.44256

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4426

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Zn · 0.538

Element Family

3d-TM

Solute Fraction

0.462

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0101

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3980

J/mol·K

Ω Parameter

0.2000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3370

smaller = more stable mixing

VEC

9.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.027

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293939

Reference Citation

The crystal structure and related material properties of Li3Zn7Ag3 were obtained from the Materials Project database (MP-ID: mp-3293939, 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_Li3Zn7Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62705938
_cell_length_b   9.62705920
_cell_length_c   9.62705990
_cell_angle_alpha   30.17835908
_cell_angle_beta   30.17836053
_cell_angle_gamma   30.17835786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Zn7Ag3
_chemical_formula_sum   'Li3 Zn7 Ag3'
_cell_volume   199.76961766
_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  0.83400713  0.83400713  0.83400713  1.0
  Li  Li1  1  0.16739839  0.16739839  0.16739839  1.0
  Li  Li2  1  0.65081577  0.65081577  0.65081577  1.0
  Zn  Zn3  1  0.00017049  0.00017049  0.00017049  1.0
  Zn  Zn4  1  0.90946167  0.41450524  0.90946167  1.0
  Zn  Zn5  1  0.90946167  0.90946167  0.41450524  1.0
  Zn  Zn6  1  0.41450524  0.90946167  0.90946167  1.0
  Zn  Zn7  1  0.09049647  0.58596564  0.09049647  1.0
  Zn  Zn8  1  0.09049647  0.09049647  0.58596564  1.0
  Zn  Zn9  1  0.58596564  0.09049647  0.09049647  1.0
  Ag  Ag10  1  0.34630947  0.34630947  0.34630947  1.0
  Ag  Ag11  1  0.54937975  0.54937975  0.54937975  1.0
  Ag  Ag12  1  0.45153084  0.45153084  0.45153084  1.0

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