PaP2
Traditional Materials TRAMP-ID: mp-1018890 · Space group: P4/mmm (#123)
Basic Information
Formula
PaP2
MP-ID
mp-1018890
Elements
2
Sites
3
Density
7.6118
g/cm³
Volume
63.92
ų
Cell a
3.6667
Å
Cell b
3.6667
Å
Cell c
4.7541
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 18.66 | 4.7541 | 77.1 | (0,0,1) |
| 24.27 | 3.6667 | 43.6 | (1,0,0) |
| 30.80 | 2.9034 | 100.0 | (1,0,1) |
| 34.60 | 2.5927 | 57.6 | (1,1,0) |
| 37.85 | 2.3770 | 7.6 | (0,0,2) |
| 39.59 | 2.2762 | 47.9 | (1,1,1) |
| 45.47 | 1.9946 | 53.4 | (1,0,2) |
| 49.73 | 1.8333 | 20.7 | (2,0,0) |
| 52.21 | 1.7521 | 12.8 | (1,1,2) |
| 53.58 | 1.7106 | 20.4 | (2,0,1) |
| 56.09 | 1.6398 | 10.3 | (2,1,0) |
| 58.22 | 1.5847 | 4.6 | (0,0,3) |
| 59.65 | 1.5502 | 31.9 | (2,1,1) |
| 64.01 | 1.4547 | 11.3 | (1,0,3) |
| 64.15 | 1.4517 | 7.0 | (2,0,2) |
| 69.52 | 1.3521 | 10.9 | (1,1,3) |
| 69.66 | 1.3498 | 30.5 | (2,1,2) |
| 72.98 | 1.2964 | 6.7 | (2,2,0) |
| 76.11 | 1.2507 | 7.4 | (2,2,1) |
| 78.21 | 1.2222 | 2.0 | (3,0,0) |
| 80.04 | 1.1989 | 7.5 | (2,0,3) |
| 80.88 | 1.1885 | 2.6 | (0,0,4) |
| 81.27 | 1.1837 | 6.8 | (3,0,1) |
| 83.35 | 1.1595 | 9.7 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.85392
eV/atom
Energy/atom
-32.47398
eV/atom
Energy above Hull
0.2902
eV/atom
Uncorrected Energy
-7.5233
eV/atom
Volume/atom
21.31
ų
c/a Ratio
1.2966
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.429
Family
Binary Alloy
Matrix Element
P · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018890
Reference Citation
The crystal structure and related material properties of PaP2 were obtained from the Materials Project database (MP-ID: mp-1018890, 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_PaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66666000
_cell_length_b 3.66666000
_cell_length_c 4.75407700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaP2
_chemical_formula_sum 'Pa1 P2'
_cell_volume 63.91569169
_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 0.00000000 0.00000000 0.00000000 1.0
P P1 1 0.50000000 0.50000000 0.26092800 1.0
P P2 1 0.50000000 0.50000000 0.73907200 1.0
