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Al4C3

Elasticity Data ELA

MP-ID: mp-1591 · Space group: R-3m (#166)

Basic Information

Formula
Al4C3
MP-ID
mp-1591
Elements
2
Sites
7
Density
2.9918
g/cm³
Volume
79.90
ų
Cell a
8.5252
Å
Cell b
8.5252
Å
Cell c
8.5252
Å
α Angle
22.55
°
β Angle
22.55
°
γ Angle
22.55
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
10.65 8.3052 3.9 (1,1,1)
21.40 4.1526 13.3 (2,2,2)
31.19 2.8673 19.9 (0,1,0)
31.19 2.8673 39.8 (1,0,0)
31.82 2.8120 44.9 (1,0,1)
31.82 2.8120 89.7 (1,1,0)
32.34 2.7684 6.8 (3,3,3)
35.96 2.4977 57.3 (2,2,1)
35.96 2.4977 28.7 (1,2,2)
40.22 2.2419 50.0 (2,3,2)
40.22 2.2419 100.0 (3,2,2)
42.71 2.1171 9.2 (3,3,2)
42.71 2.1171 4.6 (2,3,3)
43.59 2.0763 62.8 (4,4,4)
48.25 1.8861 10.0 (3,4,3)
48.25 1.8861 19.9 (4,3,3)
51.27 1.7819 6.9 (4,4,3)
51.27 1.7819 13.8 (4,3,4)
55.11 1.6665 92.7 (1,-1,0)
55.11 1.6665 46.3 (1,0,-1)
59.80 1.5466 2.4 (3,1,2)
59.80 1.5466 1.2 (3,2,1)
61.18 1.5149 30.2 (5,5,4)
61.18 1.5149 15.1 (4,5,5)
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Energy Properties

Formation Energy/atom
-0.23826
eV/atom
Energy/atom
-8.34827
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.3483
eV/atom
Volume/atom
11.41
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.316
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
159.382
GPa
GVRH
112.747
GPa
Young's Modulus E
273.702
GPa
Poisson Ratio ν
0.214
Pugh Ratio K/G
1.414
Vickers Hardness Est.
18.165
GPa
Ductility
Ductile
Anisotropy
0.206
Lame λ
84.217
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.571
Element Family
PostTransition-Noble
Solute Fraction
0.429
Interstitial Fraction
0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2060
Homogeneous Poisson ν
0.2140
Debye Temperature
897.3
K
Sound Velocity
6,787.4
m/s
Homogeneity
0.2140

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1591
Reference Citation

The crystal structure and related material properties of Al4C3 were obtained from the Materials Project database (MP-ID: mp-1591, 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_Al4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52522866
_cell_length_b   8.52522883
_cell_length_c   8.52522826
_cell_angle_alpha   22.54559014
_cell_angle_beta   22.54558296
_cell_angle_gamma   22.54558793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4C3
_chemical_formula_sum   'Al4 C3'
_cell_volume   79.90244024
_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
  Al  Al0  1  0.86987806  0.86987806  0.86987806  1.0
  Al  Al1  1  0.13012194  0.13012194  0.13012194  1.0
  Al  Al2  1  0.70648680  0.70648680  0.70648680  1.0
  Al  Al3  1  0.29351320  0.29351320  0.29351320  1.0
  C  C4  1  0.78327526  0.78327526  0.78327526  1.0
  C  C5  1  0.21672474  0.21672474  0.21672474  1.0
  C  C6  1  -0.00000000  -0.00000000  0.00000000  1.0
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