Basic Information
Formula
Pa4AlOs7
MP-ID
mp-3293957
Elements
3
Sites
12
Density
17.6873
g/cm³
Volume
214.31
ų
Cell a
5.5072
Å
Cell b
5.5072
Å
Cell c
8.1593
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 10.84 | 8.1593 | 5.5 | (0,0,0,1) |
| 18.60 | 4.7694 | 1.3 | (1,0,-1,0) |
| 21.58 | 4.1175 | 7.9 | (1,0,-1,1) |
| 21.79 | 4.0796 | 6.9 | (0,0,0,2) |
| 28.80 | 3.1002 | 8.3 | (1,0,-1,2) |
| 32.52 | 2.7536 | 11.4 | (1,1,-2,0) |
| 32.52 | 2.7536 | 22.8 | (2,-1,-1,0) |
| 32.93 | 2.7198 | 1.3 | (0,0,0,3) |
| 34.37 | 2.6090 | 2.1 | (1,1,-2,1) |
| 34.37 | 2.6090 | 1.0 | (2,-1,-1,1) |
| 37.72 | 2.3847 | 8.8 | (0,2,-2,0) |
| 37.72 | 2.3847 | 17.5 | (2,0,-2,0) |
| 38.09 | 2.3626 | 100.0 | (1,0,-1,3) |
| 39.36 | 2.2889 | 42.9 | (0,2,-2,1) |
| 39.36 | 2.2889 | 85.8 | (2,0,-2,1) |
| 39.48 | 2.2824 | 63.4 | (1,1,-2,2) |
| 39.48 | 2.2824 | 31.7 | (2,-1,-1,2) |
| 43.98 | 2.0588 | 4.4 | (0,2,-2,2) |
| 43.98 | 2.0588 | 4.4 | (2,0,-2,2) |
| 43.98 | 2.0588 | 4.4 | (2,-2,0,2) |
| 44.41 | 2.0398 | 10.8 | (0,0,0,4) |
| 46.96 | 1.9350 | 1.0 | (1,1,-2,3) |
| 48.54 | 1.8755 | 3.2 | (0,1,-1,4) |
| 48.54 | 1.8755 | 6.4 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
-0.42936
eV/atom
Energy/atom
-57.51709
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-57.5171
eV/atom
Volume/atom
17.86
ų
c/a Ratio
1.4816
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.583
Element Family
N/A
Solute Fraction
0.417
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.525
Family
Os-rich Multi-Component
Matrix Element
Os · 0.583
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293957
Reference Citation
The crystal structure and related material properties of Pa4AlOs7 were obtained from the Materials Project database (MP-ID: mp-3293957, 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_Pa4AlOs7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50719526
_cell_length_b 5.50719664
_cell_length_c 8.15927785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998578
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa4AlOs7
_chemical_formula_sum 'Pa4 Al1 Os7'
_cell_volume 214.31051261
_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
Pa Pa0 1 0.33333300 0.66666700 0.43027780 1.0
Pa Pa1 1 0.66666700 0.33333300 0.56972220 1.0
Pa Pa2 1 0.66666700 0.33333300 0.92499609 1.0
Pa Pa3 1 0.33333300 0.66666700 0.07500391 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Os Os5 1 0.16996669 0.33993438 0.75251644 1.0
Os Os6 1 0.16996669 0.83003331 0.75251644 1.0
Os Os7 1 0.33993438 0.16996669 0.24748356 1.0
Os Os8 1 0.83003331 0.66006562 0.24748356 1.0
Os Os9 1 0.66006562 0.83003331 0.75251644 1.0
Os Os10 1 0.83003331 0.16996669 0.24748356 1.0
Os Os11 1 0.00000000 0.00000000 0.50000000 1.0
