GdRe2
传统材料 TRAMP-ID: mp-1102209 · Space group: P6_3/mmc (#194)
Basic Information
Formula
GdRe2
MP-ID
mp-1102209
Elements
2
Sites
12
Density
16.0086
g/cm³
Volume
219.76
ų
Cell a
5.3860
Å
Cell b
5.3861
Å
Cell c
8.7472
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
No
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 |
|---|---|---|---|
| 19.03 | 4.6647 | 14.2 | (0,1,-1,0) |
| 19.03 | 4.6646 | 14.2 | (1,0,-1,0) |
| 19.03 | 4.6644 | 14.2 | (1,-1,0,0) |
| 20.30 | 4.3736 | 24.9 | (0,0,0,2) |
| 21.59 | 4.1160 | 4.1 | (0,1,-1,-1) |
| 21.59 | 4.1160 | 4.1 | (1,0,-1,1) |
| 21.59 | 4.1159 | 4.1 | (0,1,-1,1) |
| 21.59 | 4.1159 | 4.1 | (1,0,-1,-1) |
| 21.59 | 4.1159 | 4.1 | (1,-1,0,1) |
| 21.59 | 4.1157 | 4.1 | (1,-1,0,-1) |
| 33.27 | 2.6932 | 32.4 | (1,1,-2,0) |
| 33.27 | 2.6931 | 32.4 | (1,-2,1,0) |
| 33.27 | 2.6930 | 32.4 | (2,-1,-1,0) |
| 36.34 | 2.4725 | 46.0 | (0,1,-1,-3) |
| 36.34 | 2.4725 | 46.1 | (1,-1,0,3) |
| 36.34 | 2.4725 | 46.0 | (1,0,-1,3) |
| 36.34 | 2.4724 | 46.1 | (1,0,-1,-3) |
| 36.34 | 2.4724 | 46.1 | (0,1,-1,3) |
| 36.34 | 2.4724 | 46.0 | (1,-1,0,-3) |
| 38.60 | 2.3323 | 13.6 | (0,2,-2,0) |
| 38.60 | 2.3323 | 13.6 | (2,0,-2,0) |
| 38.60 | 2.3322 | 13.6 | (2,-2,0,0) |
| 39.29 | 2.2933 | 73.1 | (1,1,-2,-2) |
| 39.29 | 2.2932 | 73.1 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
1.54710
eV/atom
Energy/atom
-47.85898
eV/atom
Energy above Hull
1.5471
eV/atom
Uncorrected Energy
-11.4413
eV/atom
Volume/atom
18.31
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
28.0506
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.127640
μB/ų
Elastic Properties
Elastic data not available
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
0.503
Family
Binary Alloy
Matrix Element
Re · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102209
Reference Citation
The crystal structure and related material properties of GdRe2 were obtained from the Materials Project database (MP-ID: mp-1102209, 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_GdRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38604237
_cell_length_b 5.38610081
_cell_length_c 8.74715642
_cell_angle_alpha 90.00240024
_cell_angle_beta 89.99797369
_cell_angle_gamma 119.99680753
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdRe2
_chemical_formula_sum 'Gd4 Re8'
_cell_volume 219.76358837
_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
Gd Gd0 1 0.66666900 0.33333195 0.56282130 1.0
Gd Gd1 1 0.33333121 0.66666931 0.43716936 1.0
Gd Gd2 1 0.33333099 0.66666950 0.06289271 1.0
Gd Gd3 1 0.66666925 0.33333149 0.93711659 1.0
Re Re4 1 0.00000073 0.00000130 0.49995920 1.0
Re Re5 1 0.00000082 0.00000082 1.00004067 1.0
Re Re6 1 0.17063872 0.34125674 0.74992998 1.0
Re Re7 1 0.17063749 0.82935729 0.74993098 1.0
Re Re8 1 0.65874275 0.82936374 0.74992991 1.0
Re Re9 1 0.82935805 0.65872903 0.25006987 1.0
Re Re10 1 0.82935220 0.17064446 0.25006852 1.0
Re Re11 1 0.34126979 0.17064536 0.25006991 1.0
