SrMgH4

弹性数据 ELA

MP-ID: mp-643009 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

SrMgH4

MP-ID

mp-643009

Elements

Sites

Density

2.5897

g/cm³

Volume

148.71

Å³

Cell a

7.0224

Cell b

7.0224

Cell c

5.5762

α Angle

90.00

β Angle

90.00

γ Angle

32.74

Space Group

Cmc2_1

Point Group

mm2

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
13.14	6.7378	4.9	(1,1,0)
20.68	4.2959	57.8	(1,1,1)
23.43	3.7975	8.5	(1,0,0)
26.46	3.3689	30.1	(2,2,0)
28.44	3.1388	100.0	(1,0,1)
30.09	2.9696	41.1	(2,1,0)
31.01	2.8835	32.2	(2,2,1)
32.10	2.7881	30.7	(0,0,2)
34.21	2.6211	20.7	(2,1,1)
34.82	2.5763	1.2	(1,1,2)
40.12	2.2474	7.1	(1,0,2)
40.15	2.2459	3.3	(3,3,0)
40.49	2.2277	1.4	(3,2,0)
42.07	2.1479	16.3	(2,2,2)
43.44	2.0833	4.9	(3,3,1)
43.76	2.0687	27.1	(3,2,1)
44.58	2.0326	30.3	(2,1,2)
45.85	1.9790	13.2	(1,-1,0)
50.80	1.7974	10.8	(2,0,1)
50.97	1.7918	7.1	(1,1,3)
52.31	1.7491	3.5	(3,3,2)
52.59	1.7404	1.7	(3,2,2)
52.89	1.7312	13.1	(4,3,0)
53.72	1.7063	8.2	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.49047

eV/atom

Energy/atom

-3.30773

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.0006

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

0.7941

Electronic Properties

Metallic

Non-metal

Band Gap

2.709

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

37.878

GPa

G_VRH

26.867

GPa

Young's Modulus E

65.188

GPa

Poisson Ratio ν

0.213

Pugh Ratio K/G

1.410

Vickers Hardness Est.

6.175

GPa

Ductility

Ductile

Anisotropy

0.704

Lame λ

19.967

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7040

Homogeneous Poisson ν

0.2130

Debye Temperature

771.0

Sound Velocity

3,561.0

m/s

Homogeneity

0.2130

Related Tasks

Related computation task IDs (4)

aaabqhqa aaaclltt aaaelprr aaaezlpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643009

Reference Citation

The crystal structure and related material properties of SrMgH4 were obtained from the Materials Project database (MP-ID: mp-643009, 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_SrMgH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02241797
_cell_length_b   7.02241797
_cell_length_c   5.57623307
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   32.73613562
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgH4
_chemical_formula_sum   'Sr2 Mg2 H8'
_cell_volume   148.70569944
_cell_formula_units_Z   2
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  0.84893988  0.84893988  0.75463925  1.0
  Sr  Sr1  1  0.15106012  0.15106012  0.25463925  1.0
  Mg  Mg2  1  0.58497717  0.58497717  0.70857605  1.0
  Mg  Mg3  1  0.41502283  0.41502283  0.20857605  1.0
  H  H4  1  0.66602744  0.66602744  0.98534130  1.0
  H  H5  1  0.33397256  0.33397256  0.48534130  1.0
  H  H6  1  0.70049709  0.70049709  0.50832903  1.0
  H  H7  1  0.29950291  0.29950291  0.00832903  1.0
  H  H8  1  0.92597976  0.92597976  0.17760266  1.0
  H  H9  1  0.07402024  0.07402024  0.67760266  1.0
  H  H10  1  0.46140390  0.46140390  0.86651270  1.0
  H  H11  1  0.53859610  0.53859610  0.36651270  1.0

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