Lu4Al(GeB4)2

High-Entropy Materials HEA

MP-ID: mp-3294551 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Lu4Al(GeB4)2

MP-ID

mp-3294551

Elements

Sites

Density

8.5160

g/cm³

Volume

373.84

Å³

Cell a

7.0588

Cell b

7.0588

Cell c

7.5029

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
17.77	4.9913	10.2	(1,1,0)
21.38	4.1557	1.3	(1,1,1)
23.72	3.7515	23.0	(0,0,2)
25.23	3.5294	29.1	(2,0,0)
27.94	3.1937	1.3	(2,0,1)
28.27	3.1568	39.9	(2,1,0)
29.79	2.9989	1.1	(1,1,2)
30.73	2.9097	11.9	(2,1,1)
34.90	2.5706	37.1	(2,0,2)
35.91	2.5010	6.7	(0,0,3)
35.99	2.4957	7.9	(2,2,0)
37.23	2.4154	100.0	(2,1,2)
40.41	2.2322	18.1	(3,1,0)
43.56	2.0779	6.8	(2,2,2)
44.39	2.0406	1.6	(2,0,3)
46.32	1.9603	1.2	(2,1,3)
46.38	1.9578	4.8	(3,2,0)
47.39	1.9183	5.4	(3,1,2)
48.03	1.8943	1.1	(3,2,1)
48.54	1.8757	11.6	(0,0,4)
51.75	1.7666	1.4	(2,2,3)
51.81	1.7647	1.7	(4,0,0)
52.09	1.7558	1.4	(1,1,4)
53.53	1.7120	21.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.70019

eV/atom

Energy/atom

-17.07128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0713

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.0629

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

5.8892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3375

smaller = more stable mixing

VEC

2.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294551

Reference Citation

The crystal structure and related material properties of Lu4Al(GeB4)2 were obtained from the Materials Project database (MP-ID: mp-3294551, 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_Lu4Al(GeB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05880264
_cell_length_b   7.05880264
_cell_length_c   7.50289304
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4Al(GeB4)2
_chemical_formula_sum   'Lu8 Al2 Ge4 B16'
_cell_volume   373.84436070
_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  0.68024864  0.18024864  0.22965908  1.0
  Lu  Lu1  1  0.31975136  0.81975136  0.77034092  1.0
  Lu  Lu2  1  0.31975136  0.81975136  0.22965908  1.0
  Lu  Lu3  1  0.81975136  0.68024864  0.22965908  1.0
  Lu  Lu4  1  0.81975136  0.68024864  0.77034092  1.0
  Lu  Lu5  1  0.68024864  0.18024864  0.77034092  1.0
  Lu  Lu6  1  0.18024864  0.31975136  0.77034092  1.0
  Lu  Lu7  1  0.18024864  0.31975136  0.22965908  1.0
  Al  Al8  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al9  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge10  1  0.12370537  0.62370537  0.50000000  1.0
  Ge  Ge11  1  0.87629463  0.37629463  0.50000000  1.0
  Ge  Ge12  1  0.37629463  0.12370537  0.50000000  1.0
  Ge  Ge13  1  0.62370537  0.87629463  0.50000000  1.0
  B  B14  1  0.17345984  0.03992266  0.00000000  1.0
  B  B15  1  0.82654016  0.96007734  0.00000000  1.0
  B  B16  1  0.96007734  0.17345984  0.00000000  1.0
  B  B17  1  0.32654016  0.53992266  0.00000000  1.0
  B  B18  1  0.03992266  0.82654016  0.00000000  1.0
  B  B19  1  0.67345984  0.46007734  0.00000000  1.0
  B  B20  1  0.53992266  0.67345984  0.00000000  1.0
  B  B21  1  0.46007734  0.32654016  0.00000000  1.0
  B  B22  1  0.08940560  0.58940560  0.00000000  1.0
  B  B23  1  0.91059440  0.41059440  0.00000000  1.0
  B  B24  1  0.41059440  0.08940560  0.00000000  1.0
  B  B25  1  0.58940560  0.91059440  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.17470250  1.0
  B  B27  1  0.00000000  0.00000000  0.82529750  1.0
  B  B28  1  0.50000000  0.50000000  0.82529750  1.0
  B  B29  1  0.50000000  0.50000000  0.17470250  1.0

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