Lu9Al(GeB4)4

High-Entropy Materials HEA

MP-ID: mp-3295053 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Lu9Al(GeB4)4

MP-ID

mp-3295053

Elements

Sites

Density

8.8564

g/cm³

Volume

387.22

Å³

Cell a

7.0639

Cell b

7.0639

Cell c

7.7602

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

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
11.40	7.7602	2.7	(0,0,1)
12.53	7.0639	4.0	(1,0,0)
16.97	5.2238	4.9	(1,0,1)
17.76	4.9949	2.6	(1,1,0)
22.92	3.8801	15.8	(0,0,2)
25.21	3.5320	18.6	(2,0,0)
26.20	3.4008	2.0	(1,0,2)
27.75	3.2147	7.1	(2,0,1)
28.25	3.1591	41.1	(2,1,0)
29.14	3.0642	5.0	(1,1,2)
30.55	2.9259	16.8	(2,1,1)
34.33	2.6119	49.8	(2,0,2)
34.68	2.5867	12.4	(0,0,3)
35.96	2.4975	11.8	(2,2,0)
36.68	2.4498	100.0	(2,1,2)
40.38	2.2338	24.7	(3,1,0)
42.09	2.1466	3.4	(3,1,1)
43.07	2.1000	3.5	(2,2,2)
45.31	2.0014	3.7	(2,1,3)
46.34	1.9592	5.0	(3,2,0)
46.83	1.9400	13.4	(0,0,4)
46.93	1.9359	1.9	(3,1,2)
47.89	1.8996	1.7	(3,2,1)
50.82	1.7967	3.8	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.74541

eV/atom

Energy/atom

-18.16143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1614

eV/atom

Volume/atom

12.91

Å³

c/a Ratio

1.0986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

1.0785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9665

J/mol·K

Ω Parameter

7.6340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3493

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295053

Reference Citation

The crystal structure and related material properties of Lu9Al(GeB4)4 were obtained from the Materials Project database (MP-ID: mp-3295053, 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_Lu9Al(GeB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06389727
_cell_length_b   7.06389727
_cell_length_c   7.76017479
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu9Al(GeB4)4
_chemical_formula_sum   'Lu9 Al1 Ge4 B16'
_cell_volume   387.22220466
_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
  Lu  Lu0  1  0.68156330  0.17909176  0.22487679  1.0
  Lu  Lu1  1  0.31843670  0.82090824  0.77512321  1.0
  Lu  Lu2  1  0.31843670  0.82090824  0.22487679  1.0
  Lu  Lu3  1  0.82090824  0.68156330  0.22487679  1.0
  Lu  Lu4  1  0.82090824  0.68156330  0.77512321  1.0
  Lu  Lu5  1  0.68156330  0.17909176  0.77512321  1.0
  Lu  Lu6  1  0.17909176  0.31843670  0.77512321  1.0
  Lu  Lu7  1  0.17909176  0.31843670  0.22487679  1.0
  Lu  Lu8  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al9  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge10  1  0.11941130  0.62727634  0.50000000  1.0
  Ge  Ge11  1  0.88058870  0.37272366  0.50000000  1.0
  Ge  Ge12  1  0.37272366  0.11941130  0.50000000  1.0
  Ge  Ge13  1  0.62727634  0.88058870  0.50000000  1.0
  B  B14  1  0.17389219  0.03942798  0.00000000  1.0
  B  B15  1  0.82610781  0.96057202  0.00000000  1.0
  B  B16  1  0.96057202  0.17389219  0.00000000  1.0
  B  B17  1  0.32716885  0.53969429  0.00000000  1.0
  B  B18  1  0.03942798  0.82610781  0.00000000  1.0
  B  B19  1  0.67283115  0.46030571  0.00000000  1.0
  B  B20  1  0.53969429  0.67283115  0.00000000  1.0
  B  B21  1  0.46030571  0.32716885  0.00000000  1.0
  B  B22  1  0.08968669  0.58894744  0.00000000  1.0
  B  B23  1  0.91031331  0.41105256  0.00000000  1.0
  B  B24  1  0.41105256  0.08968669  0.00000000  1.0
  B  B25  1  0.58894744  0.91031331  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16800270  1.0
  B  B27  1  0.00000000  0.00000000  0.83199730  1.0
  B  B28  1  0.50000000  0.50000000  0.83067592  1.0
  B  B29  1  0.50000000  0.50000000  0.16932408  1.0

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