Pa3Mo
传统材料 TRAMP-ID: mp-1006127 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pa3Mo
MP-ID
mp-1006127
Elements
2
Sites
8
Density
14.3963
g/cm³
Volume
182.03
ų
Cell a
6.1500
Å
Cell b
6.1500
Å
Cell c
5.5571
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 |
|---|---|---|---|
| 23.13 | 3.8452 | 12.8 | (1,0,-1,1) |
| 29.04 | 3.0750 | 3.2 | (2,-1,-1,0) |
| 32.22 | 2.7785 | 33.6 | (0,0,0,2) |
| 33.65 | 2.6631 | 22.2 | (2,0,-2,0) |
| 37.45 | 2.4015 | 100.0 | (2,0,-2,1) |
| 43.92 | 2.0616 | 1.5 | (2,-1,-1,2) |
| 45.03 | 2.0131 | 2.5 | (3,-1,-2,0) |
| 47.28 | 1.9226 | 17.4 | (2,0,-2,2) |
| 48.07 | 1.8927 | 1.1 | (3,-1,-2,1) |
| 52.29 | 1.7496 | 1.6 | (1,0,-1,3) |
| 56.45 | 1.6302 | 1.8 | (3,-1,-2,2) |
| 60.19 | 1.5375 | 11.1 | (4,-2,-2,0) |
| 60.19 | 1.5375 | 5.5 | (2,2,-4,0) |
| 60.92 | 1.5207 | 24.8 | (2,0,-2,3) |
| 62.04 | 1.4961 | 1.0 | (3,0,-3,2) |
| 65.37 | 1.4276 | 1.3 | (4,-1,-3,1) |
| 67.41 | 1.3893 | 4.2 | (0,0,0,4) |
| 69.93 | 1.3453 | 21.5 | (4,-2,-2,2) |
| 70.76 | 1.3315 | 1.7 | (4,0,-4,0) |
| 73.08 | 1.2949 | 14.1 | (4,0,-4,1) |
| 77.49 | 1.2317 | 4.2 | (2,0,-2,4) |
| 79.89 | 1.2008 | 1.2 | (4,-4,0,2) |
| 79.89 | 1.2008 | 2.5 | (4,0,-4,2) |
| 80.48 | 1.1934 | 1.4 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
0.21159
eV/atom
Energy/atom
-63.94842
eV/atom
Energy above Hull
0.2116
eV/atom
Uncorrected Energy
-9.6358
eV/atom
Volume/atom
22.75
ų
c/a Ratio
0.9036
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
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pa · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.580
Family
Binary Alloy
Matrix Element
Pa · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006127
Reference Citation
The crystal structure and related material properties of Pa3Mo were obtained from the Materials Project database (MP-ID: mp-1006127, 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_Pa3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15004234
_cell_length_b 6.15004234
_cell_length_c 5.55707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa3Mo
_chemical_formula_sum 'Pa6 Mo2'
_cell_volume 182.02575911
_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
Pa Pa0 1 0.82597600 0.17402400 0.75000000 1.0
Pa Pa1 1 0.34804800 0.17402400 0.75000000 1.0
Pa Pa2 1 0.82597600 0.65195200 0.75000000 1.0
Pa Pa3 1 0.17402400 0.82597600 0.25000000 1.0
Pa Pa4 1 0.65195200 0.82597600 0.25000000 1.0
Pa Pa5 1 0.17402400 0.34804800 0.25000000 1.0
Mo Mo6 1 0.66666700 0.33333300 0.25000000 1.0
Mo Mo7 1 0.33333300 0.66666700 0.75000000 1.0
