LuNiGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-638051 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

LuNiGe2

MP-ID

mp-638051

Elements

Sites

Density

9.3752

g/cm³

Volume

268.47

Å³

Cell a

4.0867

Cell b

8.3698

Cell c

9.1266

α Angle

117.29

β Angle

102.94

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
11.27	7.8490	4.1	(0,0,1)
11.98	7.3856	4.6	(0,1,0)
20.01	4.4369	2.6	(0,1,1)
22.48	3.9549	2.9	(1,0,-1)
22.66	3.9245	4.9	(0,0,2)
24.10	3.6928	15.2	(0,2,0)
24.24	3.6723	3.8	(1,1,-1)
24.24	3.6723	3.8	(1,-1,0)
26.80	3.3263	5.0	(1,1,-2)
30.41	2.9396	4.5	(0,1,2)
31.11	2.8744	29.5	(1,2,-2)
31.25	2.8627	1.5	(0,2,1)
32.60	2.7469	1.2	(0,3,-1)
33.42	2.6814	2.2	(1,1,-3)
34.27	2.6163	6.9	(0,0,3)
35.16	2.5524	63.3	(1,2,-3)
35.16	2.5524	21.1	(1,-2,2)
36.08	2.4897	100.0	(1,0,-3)
36.50	2.4619	21.9	(0,3,0)
39.09	2.3042	16.6	(1,3,-2)
40.67	2.2185	31.3	(0,2,2)
40.81	2.2109	33.7	(1,3,-1)
41.70	2.1662	1.2	(0,1,3)
43.24	2.0924	21.0	(0,4,-2)

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Energy Properties

Formation Energy/atom

-0.65700

eV/atom

Energy/atom

-5.54397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1336

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

2.2332

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ge · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

19.0430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.883%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3087

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (4)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638051

Reference Citation

The crystal structure and related material properties of LuNiGe2 were obtained from the Materials Project database (MP-ID: mp-638051, 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_LuNiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08670776
_cell_length_b   8.36977064
_cell_length_c   9.12658817
_cell_angle_alpha   117.29279144
_cell_angle_beta   102.93763424
_cell_angle_gamma   89.99999219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNiGe2
_chemical_formula_sum   'Lu4 Ni4 Ge8'
_cell_volume   268.47189207
_cell_formula_units_Z   4
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  0.50000000  0.23774597  -0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.76225403  0.00000000  1.0
  Lu  Lu2  1  0.29640844  0.79640844  0.59281588  1.0
  Lu  Lu3  1  0.70359156  0.20359156  0.40718412  1.0
  Ni  Ni4  1  0.14754552  0.89765494  0.29509203  1.0
  Ni  Ni5  1  0.85245448  0.10234506  0.70490797  1.0
  Ni  Ni6  1  0.14754552  0.39743710  0.29509203  1.0
  Ni  Ni7  1  0.85245448  0.60256290  0.70490797  1.0
  Ge  Ge8  1  0.30280600  0.14428430  0.60561299  1.0
  Ge  Ge9  1  0.07860225  0.57860225  0.15720551  1.0
  Ge  Ge10  1  0.07724594  0.07724594  0.15448988  1.0
  Ge  Ge11  1  0.69719400  0.85571570  0.39438701  1.0
  Ge  Ge12  1  0.92275406  0.92275406  0.84551012  1.0
  Ge  Ge13  1  0.30280600  0.46133069  0.60561299  1.0
  Ge  Ge14  1  0.92139775  0.42139775  0.84279449  1.0
  Ge  Ge15  1  0.69719400  0.53866931  0.39438701  1.0

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