TmZr
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-979011 · Space group: P-6m2 (#187)
Basic Information
Formula
TmZr
MP-ID
mp-979011
Elements
2
Sites
2
Density
8.2081
g/cm³
Volume
52.63
ų
Cell a
3.3914
Å
Cell b
3.3914
Å
Cell c
5.2838
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 |
|---|---|---|---|
| 16.78 | 5.2838 | 29.7 | (0,0,0,1) |
| 30.43 | 2.9371 | 58.2 | (1,0,-1,0) |
| 30.43 | 2.9371 | 29.1 | (1,-1,0,0) |
| 33.93 | 2.6419 | 70.3 | (0,0,0,2) |
| 34.95 | 2.5672 | 50.0 | (0,1,-1,-1) |
| 34.95 | 2.5672 | 50.0 | (1,0,-1,1) |
| 34.95 | 2.5671 | 100.0 | (1,0,-1,-1) |
| 34.95 | 2.5671 | 50.0 | (0,1,-1,1) |
| 34.95 | 2.5671 | 50.0 | (1,-1,0,-1) |
| 46.22 | 1.9642 | 9.3 | (0,1,-1,-2) |
| 46.22 | 1.9642 | 9.3 | (1,0,-1,2) |
| 46.22 | 1.9642 | 9.3 | (1,-1,0,2) |
| 46.22 | 1.9642 | 9.3 | (1,0,-1,-2) |
| 46.22 | 1.9642 | 9.3 | (0,1,-1,2) |
| 46.22 | 1.9642 | 9.3 | (1,-1,0,-2) |
| 51.92 | 1.7613 | 1.8 | (0,0,0,3) |
| 54.08 | 1.6957 | 18.5 | (1,1,-2,0) |
| 54.08 | 1.6957 | 18.5 | (1,-2,1,0) |
| 54.08 | 1.6957 | 18.5 | (2,-1,-1,0) |
| 57.04 | 1.6146 | 1.4 | (1,1,-2,-1) |
| 57.04 | 1.6146 | 1.4 | (1,1,-2,1) |
| 57.04 | 1.6146 | 1.4 | (1,-2,1,1) |
| 57.04 | 1.6146 | 1.4 | (2,-1,-1,1) |
| 57.04 | 1.6146 | 1.4 | (2,-1,-1,-1) |
Energy Properties
Formation Energy/atom
0.06083
eV/atom
Energy/atom
-28.87459
eV/atom
Energy above Hull
0.0608
eV/atom
Uncorrected Energy
-28.8746
eV/atom
Volume/atom
26.32
ų
c/a Ratio
1.5580
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0368
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000700
μB/ų
Elastic Properties
KVRH
67.086
GPa
GVRH
40.177
GPa
Young's Modulus E
100.474
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.670
Vickers Hardness Est.
6.525
GPa
Ductility
Ductile
Anisotropy
0.074
Lame λ
40.301
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.584
Family
Binary Alloy
Matrix Element
Tm · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0740
Homogeneous Poisson ν
0.2500
Debye Temperature
348.6
K
Sound Velocity
2,456.3
m/s
Homogeneity
0.2500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979011
Reference Citation
The crystal structure and related material properties of TmZr were obtained from the Materials Project database (MP-ID: mp-979011, 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_TmZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39142972
_cell_length_b 3.39143060
_cell_length_c 5.28377897
_cell_angle_alpha 90.00098191
_cell_angle_beta 89.99910191
_cell_angle_gamma 119.99899777
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZr
_chemical_formula_sum 'Tm1 Zr1'
_cell_volume 52.63145974
_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
Tm Tm0 1 0.66666928 0.33332972 0.74999761 1.0
Zr Zr1 1 0.33332972 0.66666728 0.25000239 1.0
