UPt3
传统材料 TRAMP-ID: mp-30855 · Space group: P6_3/mmc (#194)
Basic Information
Formula
UPt3
MP-ID
mp-30855
Elements
2
Sites
8
Density
19.1449
g/cm³
Volume
142.81
ų
Cell a
5.7987
Å
Cell b
5.7987
Å
Cell c
4.9044
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 |
|---|---|---|---|
| 25.38 | 3.5087 | 1.9 | (1,0,-1,1) |
| 35.76 | 2.5109 | 26.6 | (2,0,-2,0) |
| 35.76 | 2.5109 | 26.6 | (2,-2,0,0) |
| 35.76 | 2.5109 | 26.6 | (0,2,-2,0) |
| 36.65 | 2.4522 | 100.0 | (0,0,0,2) |
| 40.35 | 2.2350 | 57.5 | (2,0,-2,1) |
| 40.35 | 2.2350 | 57.5 | (2,0,-2,-1) |
| 40.35 | 2.2350 | 57.5 | (2,-2,0,-1) |
| 40.35 | 2.2350 | 57.5 | (2,-2,0,1) |
| 40.36 | 2.2350 | 57.5 | (0,2,-2,1) |
| 40.36 | 2.2350 | 57.5 | (0,2,-2,-1) |
| 52.14 | 1.7544 | 9.2 | (2,0,-2,2) |
| 52.14 | 1.7544 | 9.2 | (2,0,-2,-2) |
| 52.14 | 1.7544 | 9.2 | (2,-2,0,-2) |
| 52.14 | 1.7544 | 9.2 | (2,-2,0,2) |
| 52.14 | 1.7544 | 9.2 | (0,2,-2,2) |
| 52.14 | 1.7544 | 9.2 | (0,2,-2,-2) |
| 64.25 | 1.4497 | 19.8 | (4,-2,-2,0) |
| 64.25 | 1.4497 | 19.8 | (2,2,-4,0) |
| 64.25 | 1.4497 | 19.8 | (2,-4,2,0) |
| 68.49 | 1.3700 | 12.5 | (2,0,-2,3) |
| 68.49 | 1.3700 | 24.9 | (2,0,-2,-3) |
| 68.49 | 1.3700 | 12.5 | (2,-2,0,3) |
| 68.49 | 1.3700 | 12.5 | (0,2,-2,3) |
Energy Properties
Formation Energy/atom
-0.91133
eV/atom
Energy/atom
-59.51263
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-59.5126
eV/atom
Volume/atom
17.85
ų
c/a Ratio
0.8458
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0654
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.028470
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.641
Family
Binary Alloy
Matrix Element
Pt · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30855
Reference Citation
The crystal structure and related material properties of UPt3 were obtained from the Materials Project database (MP-ID: mp-30855, 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_UPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79871005
_cell_length_b 5.79867016
_cell_length_c 4.90437701
_cell_angle_alpha 89.99997960
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00018198
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPt3
_chemical_formula_sum 'U2 Pt6'
_cell_volume 142.81488759
_cell_formula_units_Z 2
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
U U0 1 0.33333739 0.66667379 0.25000000 1.0
U U1 1 0.66666788 0.33334076 0.75000000 1.0
Pt Pt2 1 0.83746564 0.67493328 0.25000000 1.0
Pt Pt3 1 0.16256270 0.83743173 0.75000000 1.0
Pt Pt4 1 0.67486503 0.83742773 0.75000000 1.0
Pt Pt5 1 0.32506839 0.16253332 0.25000000 1.0
Pt Pt6 1 0.83746492 0.16253232 0.25000000 1.0
Pt Pt7 1 0.16256704 0.32513109 0.75000000 1.0
