Sm2(Zn2Ge)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-11668 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sm2(Zn2Ge)3

MP-ID

mp-11668

Elements

Sites

Density

7.5537

g/cm³

Volume

200.29

Å³

Cell a

7.5640

Cell b

7.5640

Cell c

4.0423

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.52	6.5506	1.2	(1,0,-1,0)
21.99	4.0423	1.3	(0,0,0,1)
23.52	3.7820	11.5	(2,-1,-1,0)
27.23	3.2753	9.8	(2,0,-2,0)
32.42	2.7617	100.0	(2,-1,-1,1)
32.42	2.7617	50.0	(1,-2,1,1)
35.27	2.5448	22.1	(2,0,-2,1)
36.28	2.4759	34.0	(3,-1,-2,0)
41.35	2.1835	47.8	(3,0,-3,0)
42.83	2.1113	78.6	(3,-1,-2,1)
44.84	2.0211	35.7	(0,0,0,2)
48.12	1.8910	2.7	(4,-2,-2,0)
50.22	1.8168	19.6	(4,-1,-3,0)
51.25	1.7826	2.9	(2,-1,-1,2)
53.26	1.7200	3.0	(2,0,-2,2)
53.50	1.7128	20.9	(4,-2,-2,1)
55.45	1.6571	5.5	(4,-1,-3,1)
55.45	1.6571	2.7	(3,-4,1,1)
58.99	1.5657	16.2	(3,-1,-2,2)
61.05	1.5178	2.3	(4,0,-4,1)
61.73	1.5028	2.6	(5,-2,-3,0)
61.73	1.5028	2.6	(3,-5,2,0)
62.63	1.4833	27.5	(3,0,-3,2)
65.27	1.4295	2.2	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.40901

eV/atom

Energy/atom

-3.21489

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5208

eV/atom

Volume/atom

18.21

Å³

c/a Ratio

0.5344

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

Zn · 0.545

Element Family

3d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.8426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2777

smaller = more stable mixing

VEC

8.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.353

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.673

Family

Zn-based Alloy

Matrix Element

Zn · 0.545

Related Tasks

Related computation task IDs (5)

aaadmybw aaadsuhh aaaemkgr aaaeubaa aaafwzlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11668

Reference Citation

The crystal structure and related material properties of Sm2(Zn2Ge)3 were obtained from the Materials Project database (MP-ID: mp-11668, 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_Sm2(Zn2Ge)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56396628
_cell_length_b   7.56396563
_cell_length_c   4.04226254
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2(Zn2Ge)3
_chemical_formula_sum   'Sm2 Zn6 Ge3'
_cell_volume   200.28770349
_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
  Sm  Sm0  1  0.66666700  0.33333300  -0.00000000  1.0
  Sm  Sm1  1  0.33333300  0.66666700  -0.00000000  1.0
  Zn  Zn2  1  0.71343820  0.00000000  0.50000000  1.0
  Zn  Zn3  1  1.00000000  0.71343820  0.50000000  1.0
  Zn  Zn4  1  0.18978133  1.00000000  -0.00000000  1.0
  Zn  Zn5  1  0.81021867  0.81021867  -0.00000000  1.0
  Zn  Zn6  1  0.28656180  0.28656180  0.50000000  1.0
  Zn  Zn7  1  0.00000000  0.18978133  0.00000000  1.0
  Ge  Ge8  1  0.38407266  1.00000000  0.50000000  1.0
  Ge  Ge9  1  0.61592734  0.61592734  0.50000000  1.0
  Ge  Ge10  1  0.00000000  0.38407266  0.50000000  1.0

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