LuNiGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079715 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LuNiGe3

MP-ID

mp-1079715

Elements

Sites

Density

8.4316

g/cm³

Volume

177.87

Å³

Cell a

10.9582

Cell b

10.9582

Cell c

4.0461

α Angle

90.00

β Angle

90.00

γ Angle

158.53

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.21	10.7663	7.1	(1,-1,0)
16.47	5.3832	6.7	(2,-2,0)
23.49	3.7874	1.2	(1,-1,1)
25.09	3.5491	9.3	(2,-1,0)
27.58	3.2343	3.5	(2,-2,1)
30.16	2.9631	5.6	(3,-2,0)
33.29	2.6916	10.4	(4,-4,0)
33.37	2.6848	26.0	(3,-3,1)
33.59	2.6681	100.0	(2,-1,1)
36.57	2.4569	6.8	(4,-3,0)
37.63	2.3906	13.3	(3,-2,1)
40.24	2.2410	6.5	(4,-4,1)
41.96	2.1533	1.7	(5,-5,0)
43.07	2.1001	8.6	(4,-3,1)
43.86	2.0643	22.1	(5,-4,0)
44.37	2.0416	24.1	(1,1,0)
44.80	2.0230	23.5	(0,0,2)
47.85	1.9009	4.0	(5,-5,1)
49.58	1.8388	4.1	(5,-4,1)
51.79	1.7652	3.6	(6,-5,0)
52.03	1.7576	2.7	(2,-1,2)
53.04	1.7264	1.2	(3,-1,1)
54.96	1.6708	2.0	(3,-2,2)
56.07	1.6403	7.7	(6,-6,1)

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Energy Properties

Formation Energy/atom

-0.51244

eV/atom

Energy/atom

-5.34663

eV/atom

Energy above Hull

0.0132

eV/atom

Uncorrected Energy

-5.3466

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

0.3692

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0186

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

17.3957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2886

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (5)

aaacwamj aaadnbwt aaadrlxf aaaeucnx aaafdegg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079715

Reference Citation

The crystal structure and related material properties of LuNiGe3 were obtained from the Materials Project database (MP-ID: mp-1079715, 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_LuNiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.95820560
_cell_length_b   10.95820560
_cell_length_c   4.04606500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.52510572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNiGe3
_chemical_formula_sum   'Lu2 Ni2 Ge6'
_cell_volume   177.87043467
_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  0.16898100  0.83101900  0.50000000  1.0
  Lu  Lu1  1  0.83101900  0.16898100  0.50000000  1.0
  Ni  Ni2  1  0.38839500  0.61160500  0.00000000  1.0
  Ni  Ni3  1  0.61160500  0.38839500  0.00000000  1.0
  Ge  Ge4  1  0.28289200  0.71710800  0.00000000  1.0
  Ge  Ge5  1  0.71710800  0.28289200  0.00000000  1.0
  Ge  Ge6  1  0.44258300  0.55741700  0.50000000  1.0
  Ge  Ge7  1  0.55741700  0.44258300  0.50000000  1.0
  Ge  Ge8  1  0.05770400  0.94229600  0.00000000  1.0
  Ge  Ge9  1  0.94229600  0.05770400  0.00000000  1.0

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