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Ca4Mg4Fe3H22

Elasticity Data ELA

MP-ID: mp-644264 · Space group: P-43m (#215)

Basic Information

Formula
Ca4Mg4Fe3H22
MP-ID
mp-644264
Elements
4
Sites
33
Density
2.4856
g/cm³
Volume
298.79
ų
Cell a
6.6853
Å
Cell b
6.6853
Å
Cell c
6.6853
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
Yes
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
13.24 6.6853 8.8 (1,0,0)
18.77 4.7272 8.2 (1,1,0)
23.04 3.8598 67.2 (1,1,1)
26.67 3.3426 2.5 (2,0,0)
29.89 2.9898 15.9 (2,1,0)
32.81 2.7293 41.2 (2,1,1)
38.07 2.3636 100.0 (2,2,0)
40.48 2.2284 6.3 (3,0,0)
42.77 2.1141 11.8 (3,1,0)
44.97 2.0157 26.0 (3,1,1)
51.12 1.7867 10.2 (3,2,1)
54.94 1.6713 12.5 (4,0,0)
56.78 1.6214 4.5 (4,1,0)
58.58 1.5757 18.3 (4,1,1)
60.35 1.5337 11.5 (3,3,1)
63.80 1.4589 2.8 (4,2,1)
65.49 1.4253 8.1 (3,3,2)
68.79 1.3646 17.9 (4,2,2)
70.42 1.3371 1.2 (4,3,0)
72.03 1.3111 12.1 (4,3,1)
73.63 1.2866 7.0 (5,1,1)
76.78 1.2414 2.5 (4,3,2)
78.34 1.2206 4.2 (5,2,1)
81.43 1.1818 4.5 (4,4,0)
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Energy Properties

Formation Energy/atom
-0.52504
eV/atom
Energy/atom
-3.99922
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-3.8799
eV/atom
Volume/atom
9.05
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.446
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
57.274
GPa
GVRH
44.040
GPa
Young's Modulus E
105.165
GPa
Poisson Ratio ν
0.194
Pugh Ratio K/G
1.300
Vickers Hardness Est.
10.464
GPa
Ductility
Ductile
Anisotropy
0.006
Lame λ
27.914
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
0.0060
Homogeneous Poisson ν
0.1940
Debye Temperature
674.5
K
Sound Velocity
4,644.0
m/s
Homogeneity
0.1940

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-644264
Reference Citation

The crystal structure and related material properties of Ca4Mg4Fe3H22 were obtained from the Materials Project database (MP-ID: mp-644264, 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_Ca4Mg4Fe3H22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68528900
_cell_length_b   6.68528900
_cell_length_c   6.68528900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Mg4Fe3H22
_chemical_formula_sum   'Ca4 Mg4 Fe3 H22'
_cell_volume   298.78621636
_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
  Ca  Ca0  1  0.29113900  0.29113900  0.70886100  1.0
  Ca  Ca1  1  0.29113900  0.70886100  0.29113900  1.0
  Ca  Ca2  1  0.70886100  0.29113900  0.29113900  1.0
  Ca  Ca3  1  0.70886100  0.70886100  0.70886100  1.0
  Mg  Mg4  1  0.78753900  0.78753900  0.21246100  1.0
  Mg  Mg5  1  0.78753900  0.21246100  0.78753900  1.0
  Mg  Mg6  1  0.21246100  0.78753900  0.78753900  1.0
  Mg  Mg7  1  0.21246100  0.21246100  0.21246100  1.0
  Fe  Fe8  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe9  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.00000000  0.00000000  1.0
  H  H11  1  0.00000000  0.50000000  0.23656800  1.0
  H  H12  1  0.50000000  0.76343200  0.00000000  1.0
  H  H13  1  0.76343200  0.00000000  0.50000000  1.0
  H  H14  1  0.00000000  0.76343200  0.50000000  1.0
  H  H15  1  0.50000000  0.00000000  0.23656800  1.0
  H  H16  1  0.76343200  0.50000000  0.00000000  1.0
  H  H17  1  0.00000000  0.50000000  0.76343200  1.0
  H  H18  1  0.50000000  0.23656800  0.00000000  1.0
  H  H19  1  0.00000000  0.23656800  0.50000000  1.0
  H  H20  1  0.50000000  0.00000000  0.76343200  1.0
  H  H21  1  0.23656800  0.00000000  0.50000000  1.0
  H  H22  1  0.23656800  0.50000000  0.00000000  1.0
  H  H23  1  0.00000000  0.00000000  0.26381100  1.0
  H  H24  1  0.00000000  0.73618900  0.00000000  1.0
  H  H25  1  0.73618900  0.00000000  0.00000000  1.0
  H  H26  1  0.00000000  0.00000000  0.73618900  1.0
  H  H27  1  0.00000000  0.26381100  0.00000000  1.0
  H  H28  1  0.26381100  0.00000000  0.00000000  1.0
  H  H29  1  0.62731700  0.62731700  0.37268300  1.0
  H  H30  1  0.62731700  0.37268300  0.62731700  1.0
  H  H31  1  0.37268300  0.62731700  0.62731700  1.0
  H  H32  1  0.37268300  0.37268300  0.37268300  1.0
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