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H4C

Elasticity Data ELA

MP-ID: mp-1021328 · Space group: I-43m (#217)

Basic Information

Formula
H4C
MP-ID
mp-1021328
Elements
2
Sites
5
Density
0.4372
g/cm³
Volume
60.93
ų
Cell a
4.2936
Å
Cell b
4.2936
Å
Cell c
4.2936
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
25.41 3.5057 66.7 (1,0,0)
25.41 3.5057 33.3 (1,0,-1)
25.41 3.5057 100.0 (0,1,0)
36.24 2.4789 5.8 (1,-1,1)
36.24 2.4789 11.6 (1,1,-1)
44.78 2.0240 2.8 (2,-1,0)
44.78 2.0240 5.5 (2,0,-1)
44.78 2.0240 2.8 (1,0,1)
44.78 2.0240 5.5 (1,1,0)
44.78 2.0240 16.6 (1,0,-2)
52.18 1.7529 1.4 (2,0,0)
52.18 1.7529 1.4 (2,-2,0)
52.18 1.7529 1.4 (2,0,-2)
52.18 1.7529 4.3 (0,2,0)
58.91 1.5678 1.1 (2,-2,1)
58.91 1.5678 2.9 (2,1,-2)
58.91 1.5678 1.7 (1,2,-2)
71.16 1.3250 1.3 (3,0,-1)
71.16 1.3250 1.8 (3,-1,-2)
71.16 1.3250 1.8 (1,2,0)
71.16 1.3250 4.0 (0,2,1)
82.56 1.1686 1.0 (3,-2,-2)
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Energy Properties

Formation Energy/atom
-0.25556
eV/atom
Energy/atom
-5.00910
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.0091
eV/atom
Volume/atom
12.19
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
7.638
eV
Direct Gap
Yes
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
0.790
GPa
GVRH
0.699
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.158
Pugh Ratio K/G
1.130
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.632
Lame λ
0.324
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.800
Element Family
Alkali-AlkEarth
Solute Fraction
0.200
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6320
Homogeneous Poisson ν
0.1580
Homogeneity
0.1580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1021328
Reference Citation

The crystal structure and related material properties of H4C were obtained from the Materials Project database (MP-ID: mp-1021328, 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_H4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29362590
_cell_length_b   4.29362260
_cell_length_c   4.29362210
_cell_angle_alpha   109.47121362
_cell_angle_beta   109.47121242
_cell_angle_gamma   109.47123787
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H4C
_chemical_formula_sum   'H4 C1'
_cell_volume   60.93263870
_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
  H  H0  1  0.25368713  0.25368713  0.25368713  1.0
  H  H1  1  0.00000000  0.00000000  0.74631287  1.0
  H  H2  1  0.00000000  0.74631287  0.00000000  1.0
  H  H3  1  0.74631287  -0.00000000  -0.00000000  1.0
  C  C4  1  -0.00000000  -0.00000000  -0.00000000  1.0
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