Zr(FeGe)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981356 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Zr(FeGe)6

MP-ID

mp-981356

Elements

Sites

Density

7.9010

g/cm³

Volume

181.19

Å³

Cell a

5.0620

Cell b

5.0620

Cell c

8.1653

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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
20.26	4.3838	2.3	(1,0,-1,0)
20.26	4.3838	1.1	(1,-1,0,0)
32.91	2.7218	27.5	(0,0,0,3)
35.47	2.5310	71.8	(1,1,-2,0)
35.47	2.5310	71.8	(1,-2,1,0)
35.47	2.5310	71.8	(2,-1,-1,0)
38.95	2.3123	35.5	(0,1,-1,3)
38.95	2.3123	35.5	(1,0,-1,3)
38.95	2.3123	35.5	(1,-1,0,3)
41.18	2.1919	51.0	(0,2,-2,0)
41.18	2.1919	51.0	(2,0,-2,0)
41.18	2.1919	51.0	(2,-2,0,0)
42.00	2.1512	100.0	(1,1,-2,2)
42.00	2.1511	100.0	(1,-2,1,2)
42.00	2.1511	100.0	(2,-1,-1,2)
44.38	2.0413	85.0	(0,0,0,4)
47.06	1.9312	75.6	(0,2,-2,2)
47.06	1.9312	75.6	(2,0,-2,2)
47.06	1.9312	75.6	(2,-2,0,2)
49.16	1.8535	17.9	(1,1,-2,3)
49.16	1.8535	17.9	(1,-2,1,3)
49.16	1.8535	17.9	(2,-1,-1,3)
49.24	1.8505	23.7	(0,1,-1,4)
49.24	1.8505	23.7	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.25490

eV/atom

Energy/atom

-6.95536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0003

eV/atom

Volume/atom

13.94

Å³

c/a Ratio

1.6131

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.4668

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

11.0630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1794

smaller = more stable mixing

VEC

5.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.067

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.462

Related Tasks

Related computation task IDs (5)

aaadnoge aaadsuor aaaetzon aaafyhok aaafzyuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981356

Reference Citation

The crystal structure and related material properties of Zr(FeGe)6 were obtained from the Materials Project database (MP-ID: mp-981356, 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_Zr(FeGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06194756
_cell_length_b   5.06194905
_cell_length_c   8.16529384
_cell_angle_alpha   89.99999802
_cell_angle_beta   90.00000048
_cell_angle_gamma   119.99898178
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(FeGe)6
_chemical_formula_sum   'Zr1 Fe6 Ge6'
_cell_volume   181.19337600
_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
  Zr  Zr0  1  -0.00000002  -0.00000005  -0.00002070  1.0
  Fe  Fe1  1  0.49999930  0.00000015  0.24960226  1.0
  Fe  Fe2  1  0.50000079  0.50000087  0.24960241  1.0
  Fe  Fe3  1  0.99999982  0.49999900  0.24960240  1.0
  Fe  Fe4  1  0.50000079  0.50000059  0.75040427  1.0
  Fe  Fe5  1  0.00000005  0.49999939  0.75040371  1.0
  Fe  Fe6  1  0.49999909  0.99999997  0.75040307  1.0
  Ge  Ge7  1  0.33333250  0.66667074  1.00001836  1.0
  Ge  Ge8  1  0.66666756  0.33332933  1.00001828  1.0
  Ge  Ge9  1  0.00000005  0.00000001  0.34302601  1.0
  Ge  Ge10  1  0.66666744  0.33332899  0.49998664  1.0
  Ge  Ge11  1  0.33333266  0.66667101  0.49998659  1.0
  Ge  Ge12  1  -0.00000003  0.00000002  0.65696770  1.0

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