PaP2

Traditional Materials TRA

MP-ID: mp-1019093 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PaP2

MP-ID

mp-1019093

Elements

Sites

Density

8.2989

g/cm³

Volume

117.25

Å³

Cell a

3.8714

Cell b

3.8714

Cell c

7.8230

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.31	7.8230	2.3	(0,0,1)
22.73	3.9115	29.8	(0,0,2)
25.67	3.4697	100.0	(1,0,1)
32.54	2.7516	2.4	(1,0,2)
32.71	2.7375	35.4	(1,1,0)
34.39	2.6077	8.1	(0,0,3)
34.72	2.5838	9.0	(1,1,1)
40.21	2.2428	49.7	(1,1,2)
41.76	2.1628	33.1	(1,0,3)
46.43	1.9558	4.4	(0,0,4)
46.94	1.9357	21.0	(2,0,0)
48.20	1.8881	5.1	(1,1,3)
52.42	1.7456	6.1	(1,0,4)
52.77	1.7349	13.5	(2,0,2)
54.27	1.6904	27.7	(2,1,1)
57.95	1.5914	4.4	(1,1,4)
58.28	1.5832	1.1	(2,1,2)
59.04	1.5646	1.1	(0,0,5)
59.47	1.5543	6.6	(2,0,3)
64.21	1.4506	6.9	(1,0,5)
64.62	1.4424	18.7	(2,1,3)
68.16	1.3758	5.8	(2,0,4)
68.56	1.3687	6.9	(2,2,0)
69.16	1.3584	5.6	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.14411

eV/atom

Energy/atom

-32.76417

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7642

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

2.0208

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.623

Family

Binary Alloy

Matrix Element

P · 0.667

Related Tasks

Related computation task IDs (5)

aaadmsit aaadszpg aaaeilhz aaaeupsf aaafjjyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019093

Reference Citation

The crystal structure and related material properties of PaP2 were obtained from the Materials Project database (MP-ID: mp-1019093, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87135192
_cell_length_b   3.87135192
_cell_length_c   7.82302071
_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   'Pa2 P4'
_cell_volume   117.24647217
_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  0.75000000  0.75000000  0.72406641  1.0
  Pa  Pa1  1  0.25000000  0.25000000  0.27593359  1.0
  P  P2  1  0.75000000  0.75000000  0.36097466  1.0
  P  P3  1  0.25000000  0.25000000  0.63902534  1.0
  P  P4  1  0.75000000  0.25000000  -0.00000000  1.0
  P  P5  1  0.25000000  0.75000000  -0.00000000  1.0

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