Re2Si

Traditional Materials TRA

MP-ID: mp-669547 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Re2Si

MP-ID

mp-669547

Elements

Sites

Density

15.1974

g/cm³

Volume

350.08

Å³

Cell a

10.0276

Cell b

5.8585

Cell c

5.9729

α Angle

86.12

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
15.16	5.8451	26.9	(0,1,0)
17.31	5.1229	19.5	(1,0,1)
17.69	5.0138	2.4	(2,0,0)
23.18	3.8365	5.1	(2,0,1)
23.38	3.8056	7.3	(2,1,0)
23.75	3.7460	6.0	(1,1,-1)
27.24	3.2735	1.5	(2,1,1)
28.38	3.1450	23.5	(2,1,-1)
29.99	2.9796	2.1	(0,0,2)
30.67	2.9153	3.2	(3,0,1)
30.82	2.9016	17.4	(3,1,0)
31.90	2.8058	9.3	(1,2,0)
32.80	2.7305	7.1	(0,1,2)
33.90	2.6440	9.8	(3,1,1)
34.03	2.6346	1.2	(1,1,2)
34.43	2.6046	19.7	(1,2,1)
34.71	2.5847	11.5	(0,1,-2)
35.03	2.5614	20.3	(2,0,2)
35.56	2.5249	9.3	(2,2,0)
35.88	2.5029	25.0	(1,1,-2)
36.26	2.4772	16.8	(1,2,-1)
37.51	2.3980	9.3	(2,1,2)
38.98	2.3108	11.1	(4,0,1)
39.10	2.3039	9.7	(4,1,0)

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Energy Properties

Formation Energy/atom

0.13519

eV/atom

Energy/atom

-9.97199

eV/atom

Energy above Hull

0.3324

eV/atom

Uncorrected Energy

-9.9957

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

0.5957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

Re · 0.667

Related Tasks

Related computation task IDs (5)

aaadnrjg aaadscae aaaeapll aaaetuir aaafisst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669547

Reference Citation

The crystal structure and related material properties of Re2Si were obtained from the Materials Project database (MP-ID: mp-669547, 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_Re2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02759400
_cell_length_b   5.85851100
_cell_length_c   5.97292905
_cell_angle_alpha   86.11506157
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2Si
_chemical_formula_sum   'Re16 Si8'
_cell_volume   350.08398530
_cell_formula_units_Z   8
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  0.06958600  0.42405200  0.80966300  1.0
  Re  Re1  1  0.56958600  0.57594800  0.69033700  1.0
  Re  Re2  1  0.16938900  0.38815200  0.40192600  1.0
  Re  Re3  1  0.53170200  0.88360700  0.32515100  1.0
  Re  Re4  1  0.69045900  0.26245700  0.41670100  1.0
  Re  Re5  1  0.46829800  0.11639300  0.67484900  1.0
  Re  Re6  1  0.43041400  0.42405200  0.30966300  1.0
  Re  Re7  1  0.30954100  0.73754300  0.58329900  1.0
  Re  Re8  1  0.80954100  0.26245700  0.91670100  1.0
  Re  Re9  1  0.66938900  0.61184800  0.09807400  1.0
  Re  Re10  1  0.96829800  0.88360700  0.82515100  1.0
  Re  Re11  1  0.03170200  0.11639300  0.17484900  1.0
  Re  Re12  1  0.19045900  0.73754300  0.08329900  1.0
  Re  Re13  1  0.83061100  0.61184800  0.59807400  1.0
  Re  Re14  1  0.93041400  0.57594800  0.19033700  1.0
  Re  Re15  1  0.33061100  0.38815200  0.90192600  1.0
  Si  Si16  1  0.29683800  0.05824000  0.26579200  1.0
  Si  Si17  1  0.06520300  0.78531300  0.47240000  1.0
  Si  Si18  1  0.93479700  0.21468700  0.52760000  1.0
  Si  Si19  1  0.43479700  0.78531300  0.97240000  1.0
  Si  Si20  1  0.79683800  0.94176000  0.23420800  1.0
  Si  Si21  1  0.70316200  0.94176000  0.73420800  1.0
  Si  Si22  1  0.20316200  0.05824000  0.76579200  1.0
  Si  Si23  1  0.56520300  0.21468700  0.02760000  1.0

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