Ba2MgH6

弹性数据 ELA

MP-ID: mp-643370 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ba2MgH6

MP-ID

mp-643370

Elements

Sites

Density

3.9416

g/cm³

Volume

128.49

Å³

Cell a

5.7178

Cell b

5.7179

Cell c

4.5383

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 24)

2θ	d (Å)	I	hkl
17.91	4.9518	39.5	(1,-1,0,0)
17.91	4.9518	39.5	(0,1,-1,0)
17.91	4.9517	39.5	(1,0,-1,0)
26.64	3.3457	100.0	(1,-1,0,-1)
26.64	3.3457	48.1	(0,1,-1,1)
26.64	3.3457	48.1	(1,-1,0,1)
26.64	3.3457	100.0	(0,1,-1,-1)
26.64	3.3457	48.1	(1,0,-1,-1)
26.64	3.3457	100.0	(1,0,-1,1)
31.29	2.8589	77.5	(1,-2,1,0)
31.29	2.8589	77.5	(2,-1,-1,0)
31.29	2.8589	77.5	(1,1,-2,0)
36.28	2.4759	7.7	(2,-2,0,0)
36.28	2.4759	7.7	(0,2,-2,0)
36.28	2.4759	7.7	(2,0,-2,0)
39.72	2.2692	28.0	(0,0,0,2)
41.55	2.1735	16.2	(2,-2,0,-1)
41.55	2.1735	32.0	(0,2,-2,1)
41.55	2.1735	32.0	(2,-2,0,1)
41.55	2.1735	16.2	(0,2,-2,-1)
41.55	2.1735	32.0	(2,0,-2,-1)
41.55	2.1735	16.2	(2,0,-2,1)
43.89	2.0629	4.0	(1,-1,0,-2)
43.89	2.0629	15.1	(0,1,-1,2)

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Energy Properties

Formation Energy/atom

-0.54582

eV/atom

Energy/atom

-3.41687

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1904

eV/atom

Volume/atom

14.28

Å³

c/a Ratio

0.7937

Electronic Properties

Metallic

Non-metal

Band Gap

2.886

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

38.587

GPa

G_VRH

30.856

GPa

Young's Modulus E

73.087

GPa

Poisson Ratio ν

0.184

Pugh Ratio K/G

1.251

Vickers Hardness Est.

8.447

GPa

Ductility

Ductile

Anisotropy

0.280

Lame λ

18.016

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

0.2800

Homogeneous Poisson ν

0.1840

Debye Temperature

879.1

Sound Velocity

3,083.7

m/s

Homogeneity

0.1840

Related Tasks

Related computation task IDs (5)

aaabngrm aaadjpis aaaemjox aaaezvtu aaagbnly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643370

Reference Citation

The crystal structure and related material properties of Ba2MgH6 were obtained from the Materials Project database (MP-ID: mp-643370, 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_Ba2MgH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71778424
_cell_length_b   5.71785353
_cell_length_c   4.53831009
_cell_angle_alpha   89.99968632
_cell_angle_beta   90.00018681
_cell_angle_gamma   120.00054182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgH6
_chemical_formula_sum   'Ba2 Mg1 H6'
_cell_volume   128.49410891
_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
  Ba  Ba0  1  0.66666505  0.33333303  0.26703826  1.0
  Ba  Ba1  1  0.33333495  0.66666697  0.73296174  1.0
  Mg  Mg2  1  0.00000000  -0.00000000  0.00000000  1.0
  H  H3  1  0.82963093  0.65926880  0.77532671  1.0
  H  H4  1  0.82963093  0.17036613  0.77532571  1.0
  H  H5  1  0.34072838  0.17036619  0.77532573  1.0
  H  H6  1  0.17036907  0.34073120  0.22467329  1.0
  H  H7  1  0.17036907  0.82963387  0.22467429  1.0
  H  H8  1  0.65927162  0.82963381  0.22467427  1.0

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