Mg2H6Os

弹性数据 ELA

MP-ID: mp-643002 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg2H6Os

MP-ID

mp-643002

Elements

Sites

Density

5.5680

g/cm³

Volume

73.03

Å³

Cell a

4.6918

Cell b

4.6918

Cell c

4.6918

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
23.22	3.8309	100.0	(1,1,1)
26.87	3.3176	28.5	(1,1,0)
38.37	2.3459	66.1	(2,1,1)
45.33	2.0006	52.2	(2,2,1)
47.47	1.9154	7.4	(2,2,2)
55.39	1.6588	12.2	(2,2,0)
60.85	1.5222	22.0	(3,2,2)
62.61	1.4837	11.2	(3,2,1)
69.39	1.3544	23.4	(3,3,2)
74.27	1.2770	16.4	(3,3,3)
82.18	1.1730	7.6	(4,2,2)
86.84	1.1216	17.0	(4,3,2)
88.39	1.1059	5.9	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.31633

eV/atom

Energy/atom

-4.18959

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.5279

eV/atom

Volume/atom

8.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.348

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

76.044

GPa

G_VRH

56.035

GPa

Young's Modulus E

134.956

GPa

Poisson Ratio ν

0.204

Pugh Ratio K/G

1.357

Vickers Hardness Est.

11.748

GPa

Ductility

Ductile

Anisotropy

0.006

Lame λ

38.687

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

0.0060

Homogeneous Poisson ν

0.2040

Debye Temperature

523.3

Sound Velocity

3,503.8

m/s

Homogeneity

0.2040

Related Tasks

Related computation task IDs (5)

aaabqepa aaadjskj aaadsxbz aaaemkfo aaagbnbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643002

Reference Citation

The crystal structure and related material properties of Mg2H6Os were obtained from the Materials Project database (MP-ID: mp-643002, 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_Mg2H6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69184491
_cell_length_b   4.69184491
_cell_length_c   4.69184491
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2H6Os
_chemical_formula_sum   'Mg2 H6 Os1'
_cell_volume   73.03246265
_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
  Mg  Mg0  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg1  1  0.25000000  0.25000000  0.25000000  1.0
  H  H2  1  0.25383545  0.74616455  0.74616455  1.0
  H  H3  1  0.25383545  0.25383545  0.74616455  1.0
  H  H4  1  0.25383545  0.74616455  0.25383545  1.0
  H  H5  1  0.74616455  0.25383545  0.25383545  1.0
  H  H6  1  0.74616455  0.74616455  0.25383545  1.0
  H  H7  1  0.74616455  0.25383545  0.74616455  1.0
  Os  Os8  1  -0.00000000  0.00000000  0.00000000  1.0

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