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ReC2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1019054 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ReC2
MP-ID
mp-1019054
Elements
2
Sites
6
Density
11.9870
g/cm³
Volume
58.25
ų
Cell a
2.8712
Å
Cell b
2.8712
Å
Cell c
8.1585
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
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
21.79 4.0792 100.0 (0,0,0,2)
36.12 2.4865 9.5 (1,0,-1,0)
36.12 2.4865 4.8 (1,-1,0,0)
37.82 2.3785 84.9 (1,0,-1,1)
37.82 2.3785 42.4 (1,-1,0,1)
42.58 2.1232 37.1 (1,0,-1,2)
44.42 2.0396 16.2 (0,0,0,4)
49.68 1.8351 39.3 (1,0,-1,3)
49.68 1.8351 19.7 (1,-1,0,3)
58.53 1.5770 14.5 (1,0,-1,4)
64.96 1.4356 6.9 (1,1,-2,0)
64.96 1.4356 13.9 (2,-1,-1,0)
68.82 1.3642 22.5 (1,0,-1,5)
69.08 1.3597 5.8 (0,0,0,6)
69.40 1.3542 9.0 (1,1,-2,2)
69.40 1.3542 18.0 (2,-1,-1,2)
76.64 1.2433 1.3 (2,0,-2,0)
77.69 1.2291 10.7 (2,0,-2,1)
77.69 1.2291 5.4 (2,-2,0,1)
80.51 1.1930 3.5 (1,0,-1,6)
80.82 1.1893 3.8 (2,0,-2,2)
80.82 1.1893 1.9 (2,-2,0,2)
82.10 1.1740 5.7 (1,1,-2,4)
82.10 1.1740 11.5 (2,-1,-1,4)
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Energy Properties

Formation Energy/atom
0.42224
eV/atom
Energy/atom
-23.67945
eV/atom
Energy above Hull
0.4489
eV/atom
Uncorrected Energy
-9.8663
eV/atom
Volume/atom
9.71
ų
c/a Ratio
2.8415

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
348.768
GPa
GVRH
194.625
GPa
Young's Modulus E
492.301
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.792
Vickers Hardness Est.
19.070
GPa
Ductility
Brittle
Anisotropy
0.256
Lame λ
219.018
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
C · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2560
Homogeneous Poisson ν
0.2650
Debye Temperature
625.3
K
Sound Velocity
4,481.3
m/s
Homogeneity
0.2650

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1019054
Reference Citation

The crystal structure and related material properties of ReC2 were obtained from the Materials Project database (MP-ID: mp-1019054, 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_ReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87118735
_cell_length_b   2.87118735
_cell_length_c   8.15846000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReC2
_chemical_formula_sum   'Re2 C4'
_cell_volume   58.24544266
_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
  Re  Re0  1  0.66666700  0.33333300  0.25000000  1.0
  Re  Re1  1  0.33333300  0.66666700  0.75000000  1.0
  C  C2  1  0.00000000  0.00000000  0.41532400  1.0
  C  C3  1  0.00000000  0.00000000  0.58467600  1.0
  C  C4  1  0.00000000  0.00000000  0.91532400  1.0
  C  C5  1  0.00000000  0.00000000  0.08467600  1.0
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