Sr2MgH6

Elasticity Data ELA

MP-ID: mp-644225 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Sr2MgH6

MP-ID

mp-644225

Elements

Sites

Density

3.1393

g/cm³

Volume

108.75

Å³

Cell a

5.4754

Cell b

5.4754

Cell c

4.1885

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
18.71	4.7419	15.2	(1,-1,0,0)
18.71	4.7419	15.2	(0,1,-1,0)
18.71	4.7419	15.2	(1,0,-1,0)
28.43	3.1392	20.0	(1,-1,0,1)
28.43	3.1392	100.0	(1,-1,0,-1)
28.43	3.1392	20.0	(1,0,-1,-1)
28.43	3.1392	70.0	(1,0,-1,1)
32.71	2.7377	41.3	(1,-2,1,0)
32.71	2.7377	41.3	(2,-1,-1,0)
32.71	2.7377	41.3	(1,1,-2,0)
37.95	2.3709	3.1	(2,-2,0,0)
37.95	2.3709	6.1	(2,0,-2,0)
43.20	2.0942	11.5	(0,0,0,2)
43.88	2.0633	16.5	(2,-2,0,1)
43.88	2.0633	7.1	(2,-2,0,-1)
43.88	2.0633	7.1	(0,2,-2,-1)
43.88	2.0633	16.5	(2,0,-2,-1)
43.88	2.0633	7.1	(2,0,-2,1)
43.88	2.0633	16.5	(0,2,-2,1)
47.46	1.9157	6.9	(1,-1,0,2)
47.46	1.9157	2.6	(0,1,-1,-2)
47.46	1.9157	9.5	(1,0,-1,-2)
47.46	1.9157	2.6	(1,0,-1,2)
47.46	1.9157	6.9	(0,1,-1,2)

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Energy Properties

Formation Energy/atom

-0.53744

eV/atom

Energy/atom

-3.35815

eV/atom

Energy above Hull

0.0062

eV/atom

Uncorrected Energy

-6.6617

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

0.7650

Electronic Properties

Metallic

Non-metal

Band Gap

2.729

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

K_VRH

44.442

GPa

G_VRH

36.437

GPa

Young's Modulus E

85.849

GPa

Poisson Ratio ν

0.178

Pugh Ratio K/G

1.220

Vickers Hardness Est.

9.990

GPa

Ductility

Ductile

Anisotropy

0.199

Lame λ

20.151

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1990

Homogeneous Poisson ν

0.1780

Debye Temperature

991.6

Sound Velocity

3,752.4

m/s

Homogeneity

0.1780

Related Tasks

Related computation task IDs (4)

aaabobat aaacmybe aaaekqyo aaaezvbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644225

Reference Citation

The crystal structure and related material properties of Sr2MgH6 were obtained from the Materials Project database (MP-ID: mp-644225, 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_Sr2MgH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47543795
_cell_length_b   5.47543864
_cell_length_c   4.18846773
_cell_angle_alpha   90.00004552
_cell_angle_beta   89.99999145
_cell_angle_gamma   120.00012087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgH6
_chemical_formula_sum   'Sr2 Mg1 H6'
_cell_volume   108.74844478
_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  0.66666497  0.33333391  0.26353257  1.0
  Sr  Sr1  1  0.33333503  0.66666609  0.73646743  1.0
  Mg  Mg2  1  -0.00000000  -0.00000000  0.00000000  1.0
  H  H3  1  0.82345558  0.64691889  0.76524835  1.0
  H  H4  1  0.82345564  0.17654081  0.76524558  1.0
  H  H5  1  0.35307898  0.17654262  0.76524624  1.0
  H  H6  1  0.17654442  0.35308111  0.23475165  1.0
  H  H7  1  0.17654436  0.82345919  0.23475442  1.0
  H  H8  1  0.64692102  0.82345738  0.23475376  1.0

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