Sr(GaH)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978854 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Sr(GaH)2

MP-ID

mp-978854

Elements

Sites

Density

4.8556

g/cm³

Volume

78.34

Å³

Cell a

4.3774

Cell b

4.3774

Cell c

4.7211

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 22)

2θ	d (Å)	I	hkl
18.80	4.7211	5.5	(0,0,0,1)
30.24	2.9559	100.0	(1,0,-1,1)
38.12	2.3606	16.5	(0,0,0,2)
41.25	2.1887	30.7	(2,-1,-1,0)
41.25	2.1887	15.4	(1,1,-2,0)
45.25	2.0038	4.4	(1,0,-1,2)
45.69	1.9857	3.4	(2,-1,-1,1)
51.99	1.7590	21.4	(2,0,-2,1)
57.41	1.6050	29.2	(2,-1,-1,2)
62.88	1.4780	1.1	(2,0,-2,2)
64.07	1.4534	12.0	(1,0,-1,3)
68.43	1.3711	18.6	(3,-1,-2,1)
75.19	1.2636	2.5	(3,-3,0,0)
75.19	1.2636	5.0	(3,0,-3,0)
78.01	1.2249	1.8	(3,-1,-2,2)
79.09	1.2108	6.5	(2,0,-2,3)
81.56	1.1803	1.1	(0,0,0,4)
86.33	1.1269	2.3	(1,0,-1,4)
87.58	1.1141	2.9	(3,-3,0,2)
87.58	1.1141	5.9	(3,0,-3,2)
89.57	1.0943	3.2	(4,-2,-2,0)
89.57	1.0943	1.6	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.47534

eV/atom

Energy/atom

-3.38313

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4945

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

1.0785

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

Ga · 0.400

Element Family

PostTransition-Noble

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

66.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4566

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.388

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.400

Related Tasks

Related computation task IDs (5)

aaadmikm aaadsnrw aaaehcjs aaaesndn aaafijuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978854

Reference Citation

The crystal structure and related material properties of Sr(GaH)2 were obtained from the Materials Project database (MP-ID: mp-978854, 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_Sr(GaH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37735708
_cell_length_b   4.37735708
_cell_length_c   4.72110170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(GaH)2
_chemical_formula_sum   'Sr1 Ga2 H2'
_cell_volume   78.34258865
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.33333300  0.66666700  0.46320807  1.0
  Ga  Ga2  1  0.66666700  0.33333300  0.53679193  1.0
  H  H3  1  0.33333300  0.66666700  0.10783136  1.0
  H  H4  1  0.66666700  0.33333300  0.89216864  1.0

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