Navigation

HEAS Data Platform · Materials Science Database

BaMgH4

Elasticity Data ELA

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

Basic Information

Formula
BaMgH4
MP-ID
mp-643718
Elements
3
Sites
12
Density
3.3582
g/cm³
Volume
163.83
ų
Cell a
7.1848
Å
Cell b
7.1848
Å
Cell c
5.6880
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
33.92
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
Get direct link

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
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.301
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
36.372
GPa
GVRH
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

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 AU
0.8480
Homogeneous Poisson ν
0.1910
Debye Temperature
756.6
K
Sound Velocity
3,204.6
m/s
Homogeneity
0.1910

Related Tasks

Related computation task IDs (3)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
Get direct link