Basic Information
Formula
ScRe2
MP-ID
mp-11557
Elements
2
Sites
12
Density
13.3896
g/cm³
Volume
207.04
ų
Cell a
5.2801
Å
Cell b
5.2801
Å
Cell c
8.5751
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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.41 | 4.5727 | 56.0 | (1,0,-1,0) |
| 20.72 | 4.2876 | 33.5 | (0,0,0,2) |
| 22.03 | 4.0349 | 37.5 | (1,0,-1,1) |
| 28.54 | 3.1277 | 6.4 | (1,0,-1,2) |
| 33.96 | 2.6401 | 1.8 | (2,-1,-1,0) |
| 37.09 | 2.4238 | 30.0 | (1,0,-1,3) |
| 39.41 | 2.2864 | 2.6 | (2,0,-2,0) |
| 39.41 | 2.2864 | 1.3 | (2,-2,0,0) |
| 40.11 | 2.2481 | 75.7 | (2,-1,-1,2) |
| 40.85 | 2.2092 | 100.0 | (2,0,-2,1) |
| 42.15 | 2.1438 | 32.4 | (0,0,0,4) |
| 44.93 | 2.0175 | 55.0 | (2,0,-2,2) |
| 46.80 | 1.9411 | 17.5 | (1,0,-1,4) |
| 51.16 | 1.7855 | 11.5 | (2,0,-2,3) |
| 51.16 | 1.7855 | 22.9 | (2,-2,0,3) |
| 52.98 | 1.7283 | 4.6 | (3,-1,-2,0) |
| 52.98 | 1.7283 | 9.3 | (3,-2,-1,0) |
| 54.13 | 1.6943 | 4.0 | (3,-1,-2,1) |
| 57.38 | 1.6058 | 1.1 | (1,-1,0,5) |
| 59.07 | 1.5639 | 1.1 | (2,0,-2,4) |
| 62.83 | 1.4790 | 9.0 | (3,-1,-2,3) |
| 64.93 | 1.4362 | 18.5 | (3,0,-3,2) |
| 65.29 | 1.4292 | 3.0 | (0,0,0,6) |
| 68.38 | 1.3720 | 8.5 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.38932
eV/atom
Energy/atom
-39.12922
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.1292
eV/atom
Volume/atom
17.25
ų
c/a Ratio
1.6240
Electronic Properties
Metallic
Metal
Band Gap
0
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
226.157
GPa
GVRH
75.273
GPa
Young's Modulus E
203.267
GPa
Poisson Ratio ν
0.350
Pugh Ratio K/G
3.004
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.187
Lame λ
175.975
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Re · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11557
Reference Citation
The crystal structure and related material properties of ScRe2 were obtained from the Materials Project database (MP-ID: mp-11557, 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_ScRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28014091
_cell_length_b 5.28014046
_cell_length_c 8.57513327
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999647
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRe2
_chemical_formula_sum 'Sc4 Re8'
_cell_volume 207.04393543
_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
Sc Sc0 1 0.33333300 0.66666700 0.43746488 1.0
Sc Sc1 1 0.66666700 0.33333300 0.93746488 1.0
Sc Sc2 1 0.66666700 0.33333300 0.56253512 1.0
Sc Sc3 1 0.33333300 0.66666700 0.06253512 1.0
Re Re4 1 0.65660721 0.82830311 0.75000000 1.0
Re Re5 1 0.34339279 0.17169689 0.25000000 1.0
Re Re6 1 0.82830311 0.17169689 0.25000000 1.0
Re Re7 1 0.17169689 0.34339279 0.75000000 1.0
Re Re8 1 0.17169689 0.82830311 0.75000000 1.0
Re Re9 1 0.82830311 0.65660721 0.25000000 1.0
Re Re10 1 -0.00000000 -0.00000000 0.50000000 1.0
Re Re11 1 -0.00000000 -0.00000000 -0.00000000 1.0
