La4ZnCuSi6

高熵材料 HEA

MP-ID: mp-3250635 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

La4ZnCuSi6

MP-ID

mp-3250635

Elements

Sites

Density

5.4702

g/cm³

Volume

258.97

Å³

Cell a

8.3705

Cell b

8.1707

Cell c

6.0630

α Angle

70.27

β Angle

66.75

γ Angle

42.98

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.96	5.5537	1.2	(1,0,0)
19.84	4.4758	8.3	(1,0,1)
23.94	3.7166	3.6	(1,1,-1)
25.15	3.5407	28.7	(1,0,-1)
25.18	3.5367	14.2	(2,2,0)
32.24	2.7769	100.0	(2,0,0)
32.26	2.7749	50.1	(3,2,1)
32.56	2.7497	1.0	(2,0,1)
39.48	2.2824	1.0	(2,0,-1)
40.30	2.2379	20.0	(2,0,2)
44.29	2.0450	15.3	(0,2,2)
44.35	2.0427	15.2	(3,2,-1)
44.35	2.0427	15.2	(3,4,1)
48.10	1.8917	10.1	(3,0,1)
48.12	1.8911	5.0	(4,2,2)
49.02	1.8583	3.6	(2,2,-2)
51.63	1.7703	2.1	(2,0,-2)
51.63	1.7703	2.1	(2,4,2)
51.69	1.7684	2.1	(4,4,0)
55.85	1.6462	20.6	(3,0,-1)
55.91	1.6446	10.2	(5,4,1)
61.42	1.5096	11.3	(2,2,4)
61.46	1.5087	16.9	(1,2,-3)
61.46	1.5087	5.6	(1,4,-1)

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Energy Properties

Formation Energy/atom

-0.79484

eV/atom

Energy/atom

-16.74310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7431

eV/atom

Volume/atom

21.58

Å³

c/a Ratio

0.7243

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.3882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3686

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250635

Reference Citation

The crystal structure and related material properties of La4ZnCuSi6 were obtained from the Materials Project database (MP-ID: mp-3250635, 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_La4ZnCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37052046
_cell_length_b   8.17072209
_cell_length_c   6.06302037
_cell_angle_alpha   70.26534854
_cell_angle_beta   66.75116054
_cell_angle_gamma   42.98349687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4ZnCuSi6
_chemical_formula_sum   'La4 Zn1 Cu1 Si6'
_cell_volume   258.96688853
_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  0.75039844  0.75039844  0.74960156  1.0
  La  La1  1  0.75529436  0.24422245  0.75577755  1.0
  La  La2  1  0.25039844  0.25039844  0.24960156  1.0
  La  La3  1  0.24422245  0.75529436  0.24470564  1.0
  Zn  Zn4  1  0.66596463  0.66596463  0.33403537  1.0
  Cu  Cu5  1  0.33356879  0.33356879  0.66643121  1.0
  Si  Si6  1  0.83350456  0.33122348  0.16649544  1.0
  Si  Si7  1  0.65780478  0.17239030  0.34219522  1.0
  Si  Si8  1  0.17239030  0.65780478  0.82760970  1.0
  Si  Si9  1  0.33122348  0.83350456  0.66877652  1.0
  Si  Si10  1  0.17024299  0.17024299  0.82975701  1.0
  Si  Si11  1  0.83498678  0.83498678  0.16501322  1.0

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