Mg3Zr
传统材料 TRAMP-ID: mp-1016217 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Zr
MP-ID
mp-1016217
Elements
2
Sites
4
Density
3.0092
g/cm³
Volume
90.58
ų
Cell a
3.0326
Å
Cell b
5.1120
Å
Cell c
5.8426
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.16 | 5.8426 | 54.5 | (0,0,1) |
| 17.35 | 5.1120 | 38.0 | (0,1,0) |
| 23.12 | 3.8473 | 36.4 | (0,1,1) |
| 29.45 | 3.0326 | 10.4 | (1,0,0) |
| 30.60 | 2.9213 | 17.3 | (0,0,2) |
| 33.29 | 2.6916 | 39.4 | (1,0,1) |
| 34.38 | 2.6082 | 13.6 | (1,1,0) |
| 35.11 | 2.5560 | 41.3 | (0,2,0) |
| 35.39 | 2.5364 | 70.1 | (0,1,2) |
| 37.77 | 2.3817 | 100.0 | (1,1,1) |
| 38.44 | 2.3417 | 10.6 | (0,2,1) |
| 42.99 | 2.1039 | 6.6 | (1,0,2) |
| 46.46 | 1.9544 | 5.7 | (1,2,0) |
| 46.64 | 1.9475 | 2.7 | (0,0,3) |
| 46.69 | 1.9456 | 12.4 | (1,1,2) |
| 47.25 | 1.9236 | 10.0 | (0,2,2) |
| 49.16 | 1.8535 | 25.4 | (1,2,1) |
| 50.12 | 1.8199 | 4.9 | (0,1,3) |
| 53.80 | 1.7040 | 1.8 | (0,3,0) |
| 56.13 | 1.6387 | 19.8 | (1,0,3) |
| 56.23 | 1.6358 | 3.0 | (0,3,1) |
| 56.67 | 1.6244 | 5.7 | (1,2,2) |
| 59.21 | 1.5605 | 6.4 | (1,1,3) |
| 59.69 | 1.5491 | 2.5 | (0,2,3) |
Energy Properties
Formation Energy/atom
0.12666
eV/atom
Energy/atom
-3.23312
eV/atom
Energy above Hull
0.1267
eV/atom
Uncorrected Energy
-3.2331
eV/atom
Volume/atom
22.64
ų
c/a Ratio
1.9266
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.847
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016217
Reference Citation
The crystal structure and related material properties of Mg3Zr were obtained from the Materials Project database (MP-ID: mp-1016217, 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_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03262500
_cell_length_b 5.11197800
_cell_length_c 5.84259100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zr
_chemical_formula_sum 'Mg3 Zr1'
_cell_volume 90.57600726
_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
Mg Mg0 1 0.00000000 0.00000000 0.65595200 1.0
Mg Mg1 1 0.00000000 0.50000000 0.33659100 1.0
Mg Mg2 1 0.50000000 0.50000000 0.84946500 1.0
Zr Zr3 1 0.50000000 0.00000000 0.15799200 1.0
