BaMgH4

弹性数据 ELA

MP-ID: mp-643718 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaMgH4

MP-ID

mp-643718

Elements

Sites

Density

3.3582

g/cm³

Volume

163.83

Å³

Cell a

7.1848

Cell b

7.1848

Cell c

5.6880

α Angle

90.00

β Angle

90.00

γ Angle

33.92

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.88	6.8724	1.1	(1,1,0)
20.27	4.3818	84.1	(1,1,1)
22.17	4.0089	24.6	(1,0,0)
25.93	3.4362	45.0	(2,2,0)
27.21	3.2768	100.0	(1,0,1)
28.87	3.0925	36.0	(2,1,0)
30.39	2.9412	9.8	(2,2,1)
31.46	2.8440	31.5	(0,0,2)
32.97	2.7169	40.2	(2,1,1)
38.82	2.3196	13.6	(1,0,2)
39.19	2.2986	1.4	(3,2,0)
41.20	2.1909	26.8	(2,2,2)
42.41	2.1312	32.2	(3,2,1)
42.54	2.1249	12.8	(3,3,1)
43.17	2.0956	14.3	(1,-1,0)
43.22	2.0933	24.8	(2,1,2)
48.13	1.8905	17.5	(2,0,1)
49.90	1.8277	7.9	(1,1,3)
51.05	1.7891	13.8	(3,1,0)
51.39	1.7781	12.5	(4,3,0)
53.32	1.7181	3.5	(4,4,0)
53.46	1.7140	15.0	(1,0,3)
53.71	1.7067	3.8	(3,1,1)
54.03	1.6971	3.3	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.49134

eV/atom

Energy/atom

-3.34636

eV/atom

Energy above Hull

0.0045

eV/atom

Uncorrected Energy

-7.8916

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

0.7917

Electronic Properties

Metallic

Non-metal

Band Gap

2.301

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

36.372

GPa

G_VRH

28.352

GPa

Young's Modulus E

67.514

GPa

Poisson Ratio ν

0.191

Pugh Ratio K/G

1.283

Vickers Hardness Est.

7.573

GPa

Ductility

Ductile

Anisotropy

0.848

Lame λ

17.471

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

0.8480

Homogeneous Poisson ν

0.1910

Debye Temperature

756.6

Sound Velocity

3,204.6

m/s

Homogeneity

0.1910

Related Tasks

Related computation task IDs (3)

aaabqmmi aaaekojt aaaezofx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643718

Reference Citation

The crystal structure and related material properties of BaMgH4 were obtained from the Materials Project database (MP-ID: mp-643718, 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_BaMgH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18482003
_cell_length_b   7.18482003
_cell_length_c   5.68794733
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   33.91581044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgH4
_chemical_formula_sum   'Ba2 Mg2 H8'
_cell_volume   163.83301121
_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
  Ba  Ba0  1  0.36278888  0.36278888  0.25000000  1.0
  Ba  Ba1  1  0.63721112  0.63721112  0.75000000  1.0
  Mg  Mg2  1  0.09594935  0.09594935  0.25000000  1.0
  Mg  Mg3  1  0.90405065  0.90405065  0.75000000  1.0
  H  H4  1  0.18872313  0.18872313  0.49084947  1.0
  H  H5  1  0.81127687  0.81127687  0.50915053  1.0
  H  H6  1  0.18872313  0.18872313  0.00915053  1.0
  H  H7  1  0.81127687  0.81127687  0.99084947  1.0
  H  H8  1  0.58397609  0.58397609  0.25000000  1.0
  H  H9  1  0.41602391  0.41602391  0.75000000  1.0
  H  H10  1  -0.00000000  -0.00000000  0.50000000  1.0
  H  H11  1  -0.00000000  -0.00000000  0.00000000  1.0

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