Pa3Zn

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983497 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Pa3Zn

MP-ID

mp-983497

Elements

Sites

Density

13.7414

g/cm³

Volume

91.66

Å³

Cell a

4.5088

Cell b

4.5088

Cell c

4.5088

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
19.69	4.5088	12.3	(1,0,0)
27.99	3.1882	10.7	(1,1,0)
34.45	2.6032	100.0	(1,1,1)
39.99	2.2544	50.2	(2,0,0)
44.96	2.0164	6.3	(2,1,0)
49.52	1.8407	4.8	(2,1,1)
57.84	1.5941	34.8	(2,2,0)
61.72	1.5029	3.2	(3,0,0)
65.46	1.4258	2.2	(3,1,0)
69.09	1.3595	41.2	(3,1,1)
72.64	1.3016	11.9	(2,2,2)
76.12	1.2505	1.5	(3,2,0)
79.55	1.2050	2.6	(3,2,1)
86.30	1.1272	5.9	(4,0,0)
89.65	1.0936	2.1	(3,2,2)

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Energy Properties

Formation Energy/atom

0.03767

eV/atom

Energy/atom

-59.83200

eV/atom

Energy above Hull

0.0801

eV/atom

Uncorrected Energy

-7.3855

eV/atom

Volume/atom

22.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2255

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002460

μB/Å³

Elastic Properties

K_VRH

93.690

GPa

G_VRH

38.201

GPa

Young's Modulus E

100.891

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.453

Vickers Hardness Est.

2.898

GPa

Ductility

Brittle

Anisotropy

3.242

Lame λ

68.223

GPa

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

0.668

Family

Binary Alloy

Matrix Element

Pa · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2420

Homogeneous Poisson ν

0.3210

Debye Temperature

443.0

Sound Velocity

1,867.3

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (5)

aaadnwkh aaadweou aaadxmuc aaaetdab aaafjbog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983497

Reference Citation

The crystal structure and related material properties of Pa3Zn were obtained from the Materials Project database (MP-ID: mp-983497, 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_Pa3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50880400
_cell_length_b   4.50880400
_cell_length_c   4.50880400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Zn
_chemical_formula_sum   'Pa3 Zn1'
_cell_volume   91.66089007
_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  0.50000000  0.00000000  0.00000000  1.0
  Pa  Pa1  1  0.00000000  0.50000000  0.00000000  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.50000000  0.50000000  1.0

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