ReC

Traditional Materials TRA

MP-ID: mp-1079494 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ReC

MP-ID

mp-1079494

Elements

Sites

Density

16.0140

g/cm³

Volume

82.22

Å³

Cell a

2.8963

Cell b

2.8963

Cell c

11.3173

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
31.62	2.8293	93.3	(0,0,0,4)
35.80	2.5082	18.0	(1,-1,0,0)
35.80	2.5082	36.0	(1,0,-1,0)
36.70	2.4488	50.0	(1,-1,0,1)
36.70	2.4488	100.0	(1,0,-1,1)
43.32	2.0887	35.0	(1,-1,0,3)
43.32	2.0887	70.0	(1,0,-1,3)
48.50	1.8769	51.4	(1,0,-1,4)
54.62	1.6804	19.6	(1,-1,0,5)
54.62	1.6804	39.2	(1,0,-1,5)
64.33	1.4481	30.7	(2,-1,-1,0)
64.33	1.4481	15.4	(1,1,-2,0)
66.04	1.4147	14.2	(0,0,0,8)
69.12	1.3589	22.0	(1,0,-1,7)
73.46	1.2891	35.5	(2,-1,-1,4)
73.46	1.2891	17.7	(1,1,-2,4)
75.86	1.2541	2.1	(2,-2,0,0)
75.86	1.2541	4.2	(2,0,-2,0)
76.41	1.2465	6.2	(2,-2,0,1)
76.41	1.2465	12.4	(2,0,-2,1)
77.46	1.2322	4.0	(1,-1,0,8)
77.46	1.2322	8.0	(1,0,-1,8)
80.75	1.1901	5.8	(2,-2,0,3)
80.75	1.1901	11.5	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

0.59618

eV/atom

Energy/atom

-30.58274

eV/atom

Energy above Hull

0.6362

eV/atom

Uncorrected Energy

-10.2222

eV/atom

Volume/atom

10.28

Å³

c/a Ratio

3.9076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Binary Alloy

Matrix Element

Re · 0.500

Related Tasks

Related computation task IDs (5)

aaaddpwy aaadmhvn aaadtaix aaaeuhxo aaafihvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079494

Reference Citation

The crystal structure and related material properties of ReC were obtained from the Materials Project database (MP-ID: mp-1079494, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_ReC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89627052
_cell_length_b   2.89627052
_cell_length_c   11.31731700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001194
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReC
_chemical_formula_sum   'Re4 C4'
_cell_volume   82.21523615
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.87394400  1.0
  Re  Re1  1  0.66666700  0.33333300  0.12605600  1.0
  Re  Re2  1  0.66666700  0.33333300  0.37394400  1.0
  Re  Re3  1  0.33333300  0.66666700  0.62605600  1.0
  C  C4  1  0.00000000  0.00000000  0.50000000  1.0
  C  C5  1  0.00000000  0.00000000  0.00000000  1.0
  C  C6  1  0.33333300  0.66666700  0.25000000  1.0
  C  C7  1  0.66666700  0.33333300  0.75000000  1.0

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