UZn3

Traditional Materials TRA

MP-ID: mp-972147 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

UZn3

MP-ID

mp-972147

Elements

Sites

Density

9.4927

g/cm³

Volume

151.93

Å³

Cell a

6.3237

Cell b

6.3237

Cell c

4.3870

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.18	5.4765	7.4	(1,0,-1,0)
26.02	3.4239	43.4	(1,0,-1,1)
28.22	3.1619	21.2	(2,-1,-1,0)
32.70	2.7383	26.2	(2,0,-2,0)
38.77	2.3229	100.0	(2,0,-2,1)
41.15	2.1935	19.6	(0,0,0,2)
43.73	2.0699	8.5	(3,-1,-2,0)
44.49	2.0362	1.4	(1,0,-1,2)
48.64	1.8720	9.4	(3,-1,-2,1)
49.96	1.8255	4.0	(3,0,-3,0)
50.65	1.8023	9.1	(2,-1,-1,2)
53.53	1.7119	12.9	(2,0,-2,2)
54.44	1.6854	1.9	(3,0,-3,1)
58.37	1.5809	18.4	(4,-2,-2,0)
61.61	1.5054	6.3	(3,-1,-2,2)
64.97	1.4353	9.8	(4,-1,-3,1)
66.14	1.4128	3.6	(1,0,-1,3)
66.66	1.4031	3.7	(3,0,-3,2)
68.54	1.3691	2.8	(4,0,-4,0)
72.29	1.3070	13.9	(4,0,-4,1)
73.40	1.2899	15.2	(2,0,-2,3)
73.90	1.2825	18.4	(4,-2,-2,2)
76.25	1.2487	1.1	(4,-1,-3,2)
79.33	1.2078	6.8	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

0.14829

eV/atom

Energy/atom

-3.61937

eV/atom

Energy above Hull

0.2026

eV/atom

Uncorrected Energy

-3.6194

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

0.6937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2341

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 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

0.671

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadodeg aaadvvxl aaaefxrq aaaepwci aaafbcja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972147

Reference Citation

The crystal structure and related material properties of UZn3 were obtained from the Materials Project database (MP-ID: mp-972147, 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_UZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32370596
_cell_length_b   6.32370596
_cell_length_c   4.38695100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UZn3
_chemical_formula_sum   'U2 Zn6'
_cell_volume   151.92762654
_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
  U  U0  1  0.33333300  0.66666700  0.75000000  1.0
  U  U1  1  0.66666700  0.33333300  0.25000000  1.0
  Zn  Zn2  1  0.15013800  0.30027700  0.25000000  1.0
  Zn  Zn3  1  0.69972300  0.84986200  0.25000000  1.0
  Zn  Zn4  1  0.15013800  0.84986200  0.25000000  1.0
  Zn  Zn5  1  0.84986200  0.69972300  0.75000000  1.0
  Zn  Zn6  1  0.30027700  0.15013800  0.75000000  1.0
  Zn  Zn7  1  0.84986200  0.15013800  0.75000000  1.0

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