LiLu4(GeB4)2

High-Entropy Materials HEA

MP-ID: mp-3292632 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

LiLu4(GeB4)2

MP-ID

mp-3292632

Elements

Sites

Density

8.1803

g/cm³

Volume

381.05

Å³

Cell a

7.0486

Cell b

7.0486

Cell c

7.6697

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
17.80	4.9841	12.8	(1,1,0)
21.26	4.1792	3.4	(1,1,1)
23.19	3.8349	27.2	(0,0,2)
25.27	3.5243	34.2	(2,0,0)
28.31	3.1522	38.2	(2,1,0)
30.66	2.9156	10.3	(2,1,1)
34.57	2.5949	38.6	(2,0,2)
35.10	2.5566	5.2	(0,0,3)
36.04	2.4920	7.8	(2,2,0)
36.91	2.4351	100.0	(2,1,2)
39.62	2.2748	1.2	(1,1,3)
40.47	2.2290	14.7	(3,1,0)
43.30	2.0896	9.3	(2,2,2)
43.74	2.0694	1.6	(2,0,3)
46.45	1.9549	5.8	(3,2,0)
47.16	1.9271	6.3	(3,1,2)
47.41	1.9174	12.4	(0,0,4)
48.03	1.8944	1.2	(3,2,1)
51.03	1.7896	2.0	(1,1,4)
51.89	1.7621	1.4	(4,0,0)
53.61	1.7095	22.3	(4,1,0)
54.48	1.6843	7.9	(2,0,4)
54.63	1.6801	3.3	(3,1,3)
55.29	1.6614	11.5	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.72650

eV/atom

Energy/atom

-16.80790

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8079

eV/atom

Volume/atom

12.70

Å³

c/a Ratio

1.0881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.533

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

1.7827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3934

smaller = more stable mixing

VEC

2.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfits

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292632

Reference Citation

The crystal structure and related material properties of LiLu4(GeB4)2 were obtained from the Materials Project database (MP-ID: mp-3292632, 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_LiLu4(GeB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04856522
_cell_length_b   7.04856522
_cell_length_c   7.66972804
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLu4(GeB4)2
_chemical_formula_sum   'Li2 Lu8 Ge4 B16'
_cell_volume   381.04951164
_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
  Li  Li0  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Lu  Lu2  1  0.68255428  0.18255428  0.23249622  1.0
  Lu  Lu3  1  0.31744572  0.81744572  0.76750378  1.0
  Lu  Lu4  1  0.31744572  0.81744572  0.23249622  1.0
  Lu  Lu5  1  0.81744572  0.68255428  0.23249622  1.0
  Lu  Lu6  1  0.81744572  0.68255428  0.76750378  1.0
  Lu  Lu7  1  0.68255428  0.18255428  0.76750378  1.0
  Lu  Lu8  1  0.18255428  0.31744572  0.76750378  1.0
  Lu  Lu9  1  0.18255428  0.31744572  0.23249622  1.0
  Ge  Ge10  1  0.12116114  0.62116114  0.50000000  1.0
  Ge  Ge11  1  0.87883886  0.37883886  0.50000000  1.0
  Ge  Ge12  1  0.37883886  0.12116114  0.50000000  1.0
  Ge  Ge13  1  0.62116114  0.87883886  0.50000000  1.0
  B  B14  1  0.17403428  0.03952958  0.00000000  1.0
  B  B15  1  0.82596572  0.96047042  0.00000000  1.0
  B  B16  1  0.96047042  0.17403428  0.00000000  1.0
  B  B17  1  0.32596572  0.53952958  0.00000000  1.0
  B  B18  1  0.03952958  0.82596572  0.00000000  1.0
  B  B19  1  0.67403428  0.46047042  0.00000000  1.0
  B  B20  1  0.53952958  0.67403428  0.00000000  1.0
  B  B21  1  0.46047042  0.32596572  0.00000000  1.0
  B  B22  1  0.08843469  0.58843469  0.00000000  1.0
  B  B23  1  0.91156531  0.41156531  0.00000000  1.0
  B  B24  1  0.41156531  0.08843469  0.00000000  1.0
  B  B25  1  0.58843469  0.91156531  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16677390  1.0
  B  B27  1  0.00000000  0.00000000  0.83322610  1.0
  B  B28  1  0.50000000  0.50000000  0.83322610  1.0
  B  B29  1  0.50000000  0.50000000  0.16677390  1.0

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