Lu4Zn(SiB4)2

High-Entropy Materials HEA

MP-ID: mp-3296317 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Lu4Zn(SiB4)2

MP-ID

mp-3296317

Elements

Sites

Density

8.1473

g/cm³

Volume

370.10

Å³

Cell a

7.0529

Cell b

7.0529

Cell c

7.4403

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

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
17.79	4.9871	1.8	(1,1,0)
21.45	4.1426	1.0	(1,1,1)
23.92	3.7201	37.6	(0,0,2)
25.26	3.5264	31.6	(2,0,0)
28.00	3.1866	4.0	(2,0,1)
28.29	3.1541	70.0	(2,1,0)
29.97	2.9819	7.4	(1,1,2)
30.79	2.9040	3.1	(2,1,1)
35.06	2.5593	64.0	(2,0,2)
36.02	2.4936	15.1	(2,2,0)
36.22	2.4801	4.2	(0,0,3)
37.38	2.4058	100.0	(2,1,2)
40.44	2.2303	21.4	(3,1,0)
42.31	2.1364	1.4	(3,1,1)
43.70	2.0713	7.5	(2,2,2)
46.42	1.9561	4.3	(3,2,0)
46.59	1.9496	2.1	(2,1,3)
47.53	1.9129	6.8	(3,1,2)
48.97	1.8601	14.5	(0,0,4)
52.01	1.7584	2.4	(2,2,3)
52.88	1.7314	1.5	(3,2,2)
53.57	1.7106	29.1	(4,1,0)
55.26	1.6624	10.7	(3,3,0)
55.40	1.6584	4.3	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.66268

eV/atom

Energy/atom

-16.49925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4993

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

3.9644

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3292

smaller = more stable mixing

VEC

3.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296317

Reference Citation

The crystal structure and related material properties of Lu4Zn(SiB4)2 were obtained from the Materials Project database (MP-ID: mp-3296317, 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_Lu4Zn(SiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05286692
_cell_length_b   7.05286692
_cell_length_c   7.44024816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4Zn(SiB4)2
_chemical_formula_sum   'Lu8 Zn2 Si4 B16'
_cell_volume   370.09975704
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.68267472  0.18267472  0.23536915  1.0
  Lu  Lu1  1  0.31732528  0.81732528  0.76463085  1.0
  Lu  Lu2  1  0.31732528  0.81732528  0.23536915  1.0
  Lu  Lu3  1  0.81732528  0.68267472  0.23536915  1.0
  Lu  Lu4  1  0.81732528  0.68267472  0.76463085  1.0
  Lu  Lu5  1  0.68267472  0.18267472  0.76463085  1.0
  Lu  Lu6  1  0.18267472  0.31732528  0.76463085  1.0
  Lu  Lu7  1  0.18267472  0.31732528  0.23536915  1.0
  Zn  Zn8  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.11578476  0.61578476  0.50000000  1.0
  Si  Si11  1  0.88421524  0.38421524  0.50000000  1.0
  Si  Si12  1  0.38421524  0.11578476  0.50000000  1.0
  Si  Si13  1  0.61578476  0.88421524  0.50000000  1.0
  B  B14  1  0.17406252  0.03974650  0.00000000  1.0
  B  B15  1  0.82593748  0.96025350  0.00000000  1.0
  B  B16  1  0.96025350  0.17406252  0.00000000  1.0
  B  B17  1  0.32593748  0.53974650  0.00000000  1.0
  B  B18  1  0.03974650  0.82593748  0.00000000  1.0
  B  B19  1  0.67406252  0.46025350  0.00000000  1.0
  B  B20  1  0.53974650  0.67406252  0.00000000  1.0
  B  B21  1  0.46025350  0.32593748  0.00000000  1.0
  B  B22  1  0.08895487  0.58895487  0.00000000  1.0
  B  B23  1  0.91104513  0.41104513  0.00000000  1.0
  B  B24  1  0.41104513  0.08895487  0.00000000  1.0
  B  B25  1  0.58895487  0.91104513  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.17256384  1.0
  B  B27  1  0.00000000  0.00000000  0.82743616  1.0
  B  B28  1  0.50000000  0.50000000  0.82743616  1.0
  B  B29  1  0.50000000  0.50000000  0.17256384  1.0

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