Nd2Zn2Ga3Ge

高熵材料 HEA

MP-ID: mp-3251406 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2Zn2Ga3Ge

MP-ID

mp-3251406

Elements

Sites

Density

7.3000

g/cm³

Volume

159.48

Å³

Cell a

9.2310

Cell b

9.2310

Cell c

4.1880

α Angle

90.00

β Angle

90.00

γ Angle

153.46

Space Group

Amm2

Point Group

mm2

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
19.76	4.4922	1.5	(2,-2,0)
23.44	3.7958	4.1	(1,-1,1)
25.75	3.4599	2.2	(2,-1,0)
29.15	3.0633	8.2	(2,-2,1)
29.83	2.9948	5.0	(3,-3,0)
30.41	2.9390	17.9	(1,0,1)
32.67	2.7411	20.4	(2,-3,0)
32.67	2.7411	20.4	(3,-2,0)
33.60	2.6674	100.0	(2,-1,1)
36.90	2.4360	19.8	(3,-3,1)
39.28	2.2935	2.8	(2,-3,1)
39.28	2.2935	2.8	(3,-2,1)
40.15	2.2461	1.2	(4,-4,0)
42.66	2.1193	27.1	(1,1,0)
43.20	2.0940	26.2	(0,0,2)
45.84	1.9794	21.8	(4,-4,1)
46.71	1.9446	3.3	(4,-3,1)
49.24	1.8504	1.2	(2,0,1)
50.53	1.8062	6.7	(4,-5,0)
50.53	1.8062	6.7	(5,-4,0)
52.51	1.7428	1.6	(1,-3,1)
52.51	1.7428	1.6	(3,-1,1)
52.93	1.7299	1.0	(2,-4,0)
52.93	1.7299	1.0	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.66564

eV/atom

Energy/atom

-16.27283

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2728

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

0.4537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.375

Element Family

PostTransition-Noble

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.2811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3005

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.784

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251406

Reference Citation

The crystal structure and related material properties of Nd2Zn2Ga3Ge were obtained from the Materials Project database (MP-ID: mp-3251406, 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_Nd2Zn2Ga3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23100086
_cell_length_b   9.23100160
_cell_length_c   4.18796719
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.45503988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Zn2Ga3Ge
_chemical_formula_sum   'Nd2 Zn2 Ga3 Ge1'
_cell_volume   159.48181783
_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
  Nd  Nd0  1  0.89722632  0.10277368  0.75000000  1.0
  Nd  Nd1  1  0.10211554  0.89788446  0.25000000  1.0
  Zn  Zn2  1  0.67055190  0.32944810  0.75000000  1.0
  Zn  Zn3  1  0.32934097  0.67065903  0.25000000  1.0
  Ga  Ga4  1  0.25008983  0.74991017  0.75000000  1.0
  Ga  Ga5  1  0.75032257  0.24967743  0.25000000  1.0
  Ga  Ga6  1  0.53643204  0.46356796  0.75000000  1.0
  Ge  Ge7  1  0.46391983  0.53608017  0.25000000  1.0

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