BaMg2FeH8

Elasticity Data ELA

MP-ID: mp-643264 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

BaMg2FeH8

MP-ID

mp-643264

Elements

Sites

Density

3.3105

g/cm³

Volume

125.32

Å³

Cell a

4.5566

Cell b

4.5566

Cell c

6.9699

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
12.70	6.9699	2.7	(0,0,0,1)
22.53	3.9461	74.7	(1,0,-1,0)
22.53	3.9461	37.4	(1,-1,0,0)
25.56	3.4849	39.5	(0,0,0,2)
25.95	3.4339	49.9	(1,0,-1,1)
34.33	2.6121	100.0	(1,0,-1,2)
38.76	2.3233	3.6	(0,0,0,3)
39.56	2.2783	18.2	(1,1,-2,0)
39.56	2.2783	36.3	(2,-1,-1,0)
41.71	2.1655	1.5	(2,-1,-1,1)
45.30	2.0021	6.7	(1,0,-1,3)
46.00	1.9730	10.2	(2,0,-2,0)
46.00	1.9730	5.1	(2,-2,0,0)
47.69	1.9069	14.2	(1,1,-2,2)
47.69	1.9069	28.4	(2,-1,-1,2)
47.92	1.8984	7.1	(2,0,-2,1)
47.92	1.8984	3.6	(2,-2,0,1)
52.52	1.7425	2.4	(0,0,0,4)
53.36	1.7170	18.7	(2,0,-2,2)
53.36	1.7170	9.3	(2,-2,0,2)
56.58	1.6267	2.1	(1,1,-2,3)
56.58	1.6267	4.2	(2,-1,-1,3)
57.85	1.5940	27.3	(1,0,-1,4)
61.68	1.5039	2.7	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.48299

eV/atom

Energy/atom

-3.88393

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.7646

eV/atom

Volume/atom

10.44

Å³

c/a Ratio

1.5296

Electronic Properties

Metallic

Non-metal

Band Gap

1.447

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

51.372

GPa

G_VRH

40.431

GPa

Young's Modulus E

96.086

GPa

Poisson Ratio ν

0.188

Pugh Ratio K/G

1.271

Vickers Hardness Est.

10.160

GPa

Ductility

Ductile

Anisotropy

0.120

Lame λ

24.418

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

0.1200

Homogeneous Poisson ν

0.1880

Debye Temperature

701.7

Sound Velocity

3,853.3

m/s

Homogeneity

0.1880

Related Tasks

Related computation task IDs (4)

aaabqbdb aaadecck aaadjrbn aaaezqgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643264

Reference Citation

The crystal structure and related material properties of BaMg2FeH8 were obtained from the Materials Project database (MP-ID: mp-643264, 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_BaMg2FeH8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55655132
_cell_length_b   4.55655132
_cell_length_c   6.96986600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2FeH8
_chemical_formula_sum   'Ba1 Mg2 Fe1 H8'
_cell_volume   125.32209189
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.88804200  1.0
  Mg  Mg2  1  0.33333300  0.66666700  0.11195800  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.31884300  0.15942100  0.13642000  1.0
  H  H5  1  0.84057900  0.68115700  0.13642000  1.0
  H  H6  1  0.84057900  0.15942100  0.13642000  1.0
  H  H7  1  0.68115700  0.84057900  0.86358000  1.0
  H  H8  1  0.15942100  0.31884300  0.86358000  1.0
  H  H9  1  0.15942100  0.84057900  0.86358000  1.0
  H  H10  1  0.66666700  0.33333300  0.60919700  1.0
  H  H11  1  0.33333300  0.66666700  0.39080300  1.0

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