Zr6GaS2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3296177 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

Zr6GaS2

MP-ID

mp-3296177

Elements

Sites

Density

6.4395

g/cm³

Volume

702.63

Å³

Cell a

3.6560

Cell b

12.5634

Cell c

15.2971

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

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
11.57	7.6486	1.5	(0,0,2)
13.55	6.5331	9.3	(0,1,2)
24.23	3.6733	1.6	(0,3,2)
24.33	3.6585	1.9	(0,1,4)
25.04	3.5559	1.4	(1,0,1)
26.04	3.4215	3.7	(1,1,1)
27.30	3.2666	2.7	(0,2,4)
27.97	3.1904	7.3	(1,1,2)
28.42	3.1409	7.1	(0,4,0)
29.02	3.0767	5.6	(0,4,1)
30.06	2.9726	3.6	(0,1,5)
30.08	2.9712	8.5	(1,0,3)
30.61	2.9204	27.4	(1,2,2)
32.51	2.7542	71.2	(1,3,0)
32.55	2.7506	8.0	(0,2,5)
33.05	2.7106	7.0	(1,3,1)
33.51	2.6742	13.4	(0,4,3)
34.62	2.5913	1.6	(1,3,2)
34.69	2.5861	48.0	(1,1,4)
35.20	2.5495	31.9	(0,0,6)
36.23	2.4795	27.7	(0,5,1)
36.37	2.4704	42.2	(0,3,5)
36.90	2.4359	89.5	(1,2,4)
37.04	2.4272	13.3	(0,4,4)

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Energy Properties

Formation Energy/atom

-1.03345

eV/atom

Energy/atom

-19.25674

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2567

eV/atom

Volume/atom

19.52

Å³

c/a Ratio

4.1841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Zr · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.1738

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.266%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5130

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296177

Reference Citation

The crystal structure and related material properties of Zr6GaS2 were obtained from the Materials Project database (MP-ID: mp-3296177, 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_Zr6GaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65603440
_cell_length_b   12.56343313
_cell_length_c   15.29714193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6GaS2
_chemical_formula_sum   'Zr24 Ga4 S8'
_cell_volume   702.63358109
_cell_formula_units_Z   4
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  0.00000000  0.02479429  0.10760041  1.0
  Zr  Zr1  1  0.00000000  0.97520571  0.89239959  1.0
  Zr  Zr2  1  0.50000000  0.47520571  0.60760041  1.0
  Zr  Zr3  1  0.50000000  0.52479429  0.39239959  1.0
  Zr  Zr4  1  0.00000000  0.40740620  0.24722946  1.0
  Zr  Zr5  1  0.00000000  0.59259380  0.75277054  1.0
  Zr  Zr6  1  0.50000000  0.09259380  0.74722946  1.0
  Zr  Zr7  1  0.50000000  0.90740620  0.25277054  1.0
  Zr  Zr8  1  0.00000000  0.08293522  0.57589575  1.0
  Zr  Zr9  1  0.00000000  0.91706478  0.42410425  1.0
  Zr  Zr10  1  0.50000000  0.41706478  0.07589575  1.0
  Zr  Zr11  1  0.50000000  0.58293522  0.92410425  1.0
  Zr  Zr12  1  0.00000000  0.34512709  0.47433765  1.0
  Zr  Zr13  1  0.00000000  0.65487291  0.52566235  1.0
  Zr  Zr14  1  0.50000000  0.15487291  0.97433765  1.0
  Zr  Zr15  1  0.50000000  0.84512709  0.02566235  1.0
  Zr  Zr16  1  0.00000000  0.68624872  0.28715972  1.0
  Zr  Zr17  1  0.00000000  0.31375128  0.71284028  1.0
  Zr  Zr18  1  0.50000000  0.81375128  0.78715972  1.0
  Zr  Zr19  1  0.50000000  0.18624872  0.21284028  1.0
  Zr  Zr20  1  0.00000000  0.61797490  0.08433726  1.0
  Zr  Zr21  1  0.00000000  0.38202510  0.91566274  1.0
  Zr  Zr22  1  0.50000000  0.88202510  0.58433726  1.0
  Zr  Zr23  1  0.50000000  0.11797490  0.41566274  1.0
  Ga  Ga24  1  0.00000000  0.25486998  0.08916480  1.0
  Ga  Ga25  1  0.00000000  0.74513002  0.91083520  1.0
  Ga  Ga26  1  0.50000000  0.24513002  0.58916480  1.0
  Ga  Ga27  1  0.50000000  0.75486998  0.41083520  1.0
  S  S28  1  0.00000000  0.05828176  0.28823875  1.0
  S  S29  1  0.00000000  0.94171824  0.71176125  1.0
  S  S30  1  0.50000000  0.44171824  0.78823875  1.0
  S  S31  1  0.50000000  0.55828176  0.21176125  1.0
  S  S32  1  0.00000000  0.81317232  0.15082117  1.0
  S  S33  1  0.00000000  0.18682768  0.84917883  1.0
  S  S34  1  0.50000000  0.68682768  0.65082117  1.0
  S  S35  1  0.50000000  0.31317232  0.34917883  1.0

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