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BaMg2FeH8

Elasticity Data ELA

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

Basic Information

Formula
BaMg2FeH8
MP-ID
mp-643264
Elements
4
Sites
12
Density
3.3105
g/cm³
Volume
125.32
ų
Cell a
4.5566
Å
Cell b
4.5566
Å
Cell c
6.9699
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.70 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
ų
c/a Ratio
1.5296

Electronic Properties

Metallic
Non-metal
Band Gap
1.447
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
51.372
GPa
GVRH
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 AU
0.1200
Homogeneous Poisson ν
0.1880
Debye Temperature
701.7
K
Sound Velocity
3,853.3
m/s
Homogeneity
0.1880

Related Tasks

Related computation task IDs (4)

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

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_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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