Sr(AlH)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-644229 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Sr(AlH)2

MP-ID

mp-644229

Elements

Sites

Density

2.8375

g/cm³

Volume

84.04

Å³

Cell a

4.5395

Cell b

4.5395

Cell c

4.7089

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

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
18.85	4.7089	5.1	(0,0,0,1)
22.62	3.9313	17.0	(1,0,-1,0)
22.62	3.9313	8.5	(1,-1,0,0)
29.60	3.0178	100.0	(1,0,-1,1)
38.23	2.3544	11.9	(0,0,0,2)
39.71	2.2697	35.9	(2,-1,-1,0)
44.30	2.0446	3.6	(2,-1,-1,1)
44.87	2.0199	10.9	(1,0,-1,2)
46.18	1.9657	2.7	(2,0,-2,0)
46.18	1.9657	1.3	(2,-2,0,0)
50.30	1.8140	14.9	(2,0,-2,1)
50.30	1.8140	7.4	(2,-2,0,1)
56.30	1.6341	22.6	(2,-1,-1,2)
61.45	1.5089	4.3	(2,0,-2,2)
62.51	1.4859	3.3	(3,-1,-2,0)
63.86	1.4577	10.6	(1,0,-1,3)
65.92	1.4170	6.6	(2,1,-3,1)
65.92	1.4170	13.2	(3,-1,-2,1)
72.07	1.3104	4.0	(3,0,-3,0)
72.07	1.3104	2.0	(3,-3,0,0)
73.33	1.2910	1.3	(2,-1,-1,3)
75.69	1.2566	1.6	(2,1,-3,2)
75.69	1.2566	3.2	(3,-1,-2,2)
77.88	1.2266	4.0	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.36473

eV/atom

Energy/atom

-7.46875

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-3.4881

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

1.0373

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

K_VRH

42.514

GPa

G_VRH

36.787

GPa

Young's Modulus E

85.655

GPa

Poisson Ratio ν

0.164

Pugh Ratio K/G

1.156

Vickers Hardness Est.

10.914

GPa

Ductility

Ductile

Anisotropy

0.662

Lame λ

17.989

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

65.550%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4643

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

0.532

Family

Al-rich Multi-Component

Matrix Element

Al · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6620

Homogeneous Poisson ν

0.1640

Debye Temperature

637.7

Sound Velocity

3,960.3

m/s

Homogeneity

0.1640

Related Tasks

Related computation task IDs (5)

aaachrtz aaadsmvz aaaeuhoq aaafavpn aaafbylj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644229

Reference Citation

The crystal structure and related material properties of Sr(AlH)2 were obtained from the Materials Project database (MP-ID: mp-644229, 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_Sr(AlH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53948360
_cell_length_b   4.53948360
_cell_length_c   4.70887600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(AlH)2
_chemical_formula_sum   'Sr1 Al2 H2'
_cell_volume   84.03511797
_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
  Al  Al1  1  0.66666700  0.33333300  0.46066600  1.0
  Al  Al2  1  0.33333300  0.66666700  0.53933400  1.0
  H  H3  1  0.66666700  0.33333300  0.09701200  1.0
  H  H4  1  0.33333300  0.66666700  0.90298800  1.0

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