Nd2MgGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977548 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Nd2MgGe2

MP-ID

mp-977548

Elements

Sites

Density

6.2264

g/cm³

Volume

244.33

Å³

Cell a

7.4611

Cell b

7.4611

Cell c

4.3890

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
16.80	5.2758	17.2	(1,1,0)
20.23	4.3890	5.9	(0,0,1)
23.85	3.7306	13.7	(2,0,0)
26.72	3.3367	9.7	(2,1,0)
31.47	2.8425	30.2	(2,0,1)
33.74	2.6563	100.0	(2,1,1)
33.99	2.6379	5.2	(2,2,0)
38.14	2.3594	18.0	(3,1,0)
39.87	2.2610	2.6	(2,2,1)
41.13	2.1945	16.7	(0,0,2)
43.75	2.0693	7.3	(3,2,0)
44.73	2.0262	2.9	(1,1,2)
48.10	1.8915	4.2	(2,0,2)
48.65	1.8717	1.5	(3,2,1)
48.82	1.8653	3.2	(4,0,0)
49.73	1.8335	3.6	(2,1,2)
50.43	1.8096	12.3	(4,1,0)
52.00	1.7586	7.5	(3,3,0)
54.38	1.6870	2.7	(2,2,2)
54.88	1.6730	15.6	(4,1,1)
56.36	1.6324	7.0	(3,3,1)
57.34	1.6069	10.8	(3,1,2)
61.60	1.5056	5.2	(3,2,2)
65.70	1.4212	2.6	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.75802

eV/atom

Energy/atom

-4.84059

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0109

eV/atom

Volume/atom

24.43

Å³

c/a Ratio

0.5883

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

Nd · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.2536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4033

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.400

Related Tasks

Related computation task IDs (3)

aaacfqhj aaadsxxm aaaemdil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977548

Reference Citation

The crystal structure and related material properties of Nd2MgGe2 were obtained from the Materials Project database (MP-ID: mp-977548, 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_Nd2MgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46109222
_cell_length_b   7.46109222
_cell_length_c   4.38899765
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2MgGe2
_chemical_formula_sum   'Nd4 Mg2 Ge4'
_cell_volume   244.32626962
_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  0.67899486  0.17899486  0.50000000  1.0
  Nd  Nd1  1  0.32100514  0.82100514  0.50000000  1.0
  Nd  Nd2  1  0.17899486  0.32100514  0.50000000  1.0
  Nd  Nd3  1  0.82100514  0.67899486  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg5  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ge  Ge6  1  0.88011546  0.38011546  0.00000000  1.0
  Ge  Ge7  1  0.11988454  0.61988454  -0.00000000  1.0
  Ge  Ge8  1  0.38011546  0.11988454  0.00000000  1.0
  Ge  Ge9  1  0.61988454  0.88011546  -0.00000000  1.0

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