Pa3W

Traditional Materials TRA

MP-ID: mp-982597 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pa3W

MP-ID

mp-982597

Elements

Sites

Density

16.0080

g/cm³

Volume

90.97

Å³

Cell a

5.8301

Cell b

5.8301

Cell c

5.8301

α Angle

137.03

β Angle

137.03

γ Angle

62.40

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 9)

2θ	d (Å)	I	hkl
34.73	2.5833	100.0	(1,1,0)
36.02	2.4934	22.7	(2,2,-2)
42.32	2.1355	29.3	(1,-1,1)
56.76	1.6220	25.2	(3,1,-1)
61.40	1.5100	10.0	(0,0,2)
63.93	1.4563	17.7	(3,3,-2)
72.51	1.3036	24.7	(2,0,1)
73.29	1.2916	12.0	(2,2,0)
76.39	1.2467	2.7	(4,4,-4)

Get direct link

Energy Properties

Formation Energy/atom

0.30164

eV/atom

Energy/atom

-70.18232

eV/atom

Energy above Hull

0.3016

eV/atom

Uncorrected Energy

-10.0739

eV/atom

Volume/atom

22.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0133

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Pa · 0.750

Related Tasks

Related computation task IDs (5)

aaadbrzx aaadnzlo aaadwbcz aaaethgl aaafsoaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982597

Reference Citation

The crystal structure and related material properties of Pa3W were obtained from the Materials Project database (MP-ID: mp-982597, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pa3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83006224
_cell_length_b   5.83006224
_cell_length_c   5.83006224
_cell_angle_alpha   137.02606659
_cell_angle_beta   137.02606659
_cell_angle_gamma   62.39794633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3W
_chemical_formula_sum   'Pa3 W1'
_cell_volume   90.96712877
_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  0.75000000  0.25000000  0.50000000  1.0
  Pa  Pa1  1  0.25000000  0.75000000  0.50000000  1.0
  Pa  Pa2  1  0.50000000  0.50000000  0.00000000  1.0
  W  W3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link