GdZr
传统材料 TRAMP-ID: mp-1184763 · Space group: P-6m2 (#187)
Basic Information
Formula
GdZr
MP-ID
mp-1184763
Elements
2
Sites
2
Density
7.5947
g/cm³
Volume
54.33
ų
Cell a
3.3939
Å
Cell b
3.3939
Å
Cell c
5.4462
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 16.28 | 5.4462 | 11.9 | (0,0,0,1) |
| 30.41 | 2.9392 | 41.1 | (1,0,-1,0) |
| 32.89 | 2.7231 | 37.7 | (0,0,0,2) |
| 34.68 | 2.5866 | 100.0 | (1,0,-1,1) |
| 34.68 | 2.5866 | 50.0 | (1,-1,0,1) |
| 45.40 | 1.9976 | 27.4 | (1,0,-1,2) |
| 54.04 | 1.6970 | 9.1 | (1,1,-2,0) |
| 54.04 | 1.6970 | 18.2 | (2,-1,-1,0) |
| 56.83 | 1.6201 | 1.0 | (1,1,-2,1) |
| 56.83 | 1.6201 | 2.1 | (2,-1,-1,1) |
| 59.88 | 1.5445 | 30.6 | (1,0,-1,3) |
| 63.28 | 1.4696 | 3.4 | (2,0,-2,0) |
| 63.28 | 1.4696 | 1.7 | (2,-2,0,0) |
| 64.73 | 1.4402 | 10.5 | (1,1,-2,2) |
| 64.73 | 1.4402 | 20.9 | (2,-1,-1,2) |
| 65.82 | 1.4189 | 15.3 | (2,0,-2,1) |
| 65.82 | 1.4189 | 7.6 | (2,-2,0,1) |
| 68.97 | 1.3615 | 4.3 | (0,0,0,4) |
| 73.18 | 1.2933 | 4.4 | (2,0,-2,2) |
| 73.18 | 1.2933 | 2.2 | (2,-2,0,2) |
| 76.91 | 1.2397 | 1.4 | (2,-1,-1,3) |
| 77.22 | 1.2354 | 5.7 | (1,0,-1,4) |
| 84.90 | 1.1422 | 7.6 | (2,0,-2,3) |
| 84.90 | 1.1422 | 3.8 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.11772
eV/atom
Energy/atom
-32.95568
eV/atom
Energy above Hull
0.1177
eV/atom
Uncorrected Energy
-11.1942
eV/atom
Volume/atom
27.16
ų
c/a Ratio
1.6047
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.3538
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.135360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Gd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.546
Family
Binary Alloy
Matrix Element
Gd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184763
Reference Citation
The crystal structure and related material properties of GdZr were obtained from the Materials Project database (MP-ID: mp-1184763, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_GdZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39390753
_cell_length_b 3.39390753
_cell_length_c 5.44617400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999078
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZr
_chemical_formula_sum 'Gd1 Zr1'
_cell_volume 54.32780950
_cell_formula_units_Z 1
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 0.66666700 0.33333300 0.50000000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1.0
