NdFeGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078997 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdFeGe2

MP-ID

mp-1078997

Elements

Sites

Density

7.4278

g/cm³

Volume

154.42

Å³

Cell a

8.4442

Cell b

8.4442

Cell c

4.3568

α Angle

90.00

β Angle

90.00

γ Angle

150.19

Space Group

Cmcm

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
10.84	8.1601	2.9	(1,-1,0)
23.14	3.8433	7.1	(1,-1,1)
26.26	3.3943	4.1	(2,-1,0)
29.55	3.0228	19.4	(1,0,1)
30.01	2.9781	3.8	(2,-2,1)
32.93	2.7200	9.7	(3,-3,0)
33.47	2.6776	100.0	(2,-1,1)
34.37	2.6094	34.5	(3,-2,0)
39.04	2.3073	27.9	(3,-3,1)
40.29	2.2386	2.0	(3,-2,1)
41.45	2.1784	29.7	(0,0,2)
41.58	2.1718	29.4	(1,1,0)
44.08	2.0542	1.0	(4,-3,0)
48.12	1.8908	2.2	(2,0,1)
49.03	1.8581	1.4	(4,-3,1)
49.33	1.8475	8.6	(4,-4,1)
49.73	1.8333	1.6	(2,-1,2)
52.12	1.7547	1.5	(3,-1,1)
53.92	1.7003	4.8	(3,-3,2)
54.03	1.6972	4.8	(4,-2,0)
54.86	1.6734	9.8	(5,-4,0)
54.90	1.6723	17.6	(3,-2,2)
58.35	1.5814	16.8	(4,-2,1)
59.14	1.5621	6.3	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.49751

eV/atom

Energy/atom

-6.11857

eV/atom

Energy above Hull

0.0498

eV/atom

Uncorrected Energy

-6.1186

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

0.5160

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017530

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

0.6972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3584

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.144

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (5)

aaadmslv aaadrduz aaadxhqm aaaeuire aaafcplf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078997

Reference Citation

The crystal structure and related material properties of NdFeGe2 were obtained from the Materials Project database (MP-ID: mp-1078997, 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_NdFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44416783
_cell_length_b   8.44416783
_cell_length_c   4.35675900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.19309743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeGe2
_chemical_formula_sum   'Nd2 Fe2 Ge4'
_cell_volume   154.41953093
_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
  Nd  Nd0  1  0.89469200  0.10530800  0.25000000  1.0
  Nd  Nd1  1  0.10530800  0.89469200  0.75000000  1.0
  Fe  Fe2  1  0.68901200  0.31098800  0.25000000  1.0
  Fe  Fe3  1  0.31098800  0.68901200  0.75000000  1.0
  Ge  Ge4  1  0.54654300  0.45345700  0.25000000  1.0
  Ge  Ge5  1  0.45345700  0.54654300  0.75000000  1.0
  Ge  Ge6  1  0.25064800  0.74935200  0.25000000  1.0
  Ge  Ge7  1  0.74935200  0.25064800  0.75000000  1.0

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