UAg3

Traditional Materials TRA

MP-ID: mp-979274 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

UAg3

MP-ID

mp-979274

Elements

Sites

Density

10.7723

g/cm³

Volume

86.57

Å³

Cell a

5.0697

Cell b

5.0697

Cell c

5.0697

α Angle

123.60

β Angle

123.60

γ Angle

83.86

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 24)

2θ	d (Å)	I	hkl
21.98	4.0443	13.0	(1,0,0)
23.59	3.7715	2.8	(1,1,-1)
26.31	3.3878	4.3	(0,0,1)
35.62	2.5203	100.0	(1,1,0)
37.55	2.3956	43.2	(1,-1,1)
40.52	2.2264	3.0	(2,1,-1)
43.93	2.0611	4.8	(1,0,1)
44.82	2.0221	2.3	(2,0,0)
48.26	1.8858	10.4	(2,2,-2)
54.14	1.6939	14.7	(0,0,2)
55.79	1.6477	1.3	(2,2,-1)
56.42	1.6308	2.5	(2,1,0)
59.13	1.5624	1.1	(2,-1,1)
59.86	1.5452	1.1	(1,1,1)
61.17	1.5151	1.0	(1,-1,2)
62.70	1.4817	18.8	(3,1,-1)
66.51	1.4059	31.5	(2,0,1)
72.18	1.3087	1.3	(1,0,2)
75.43	1.2602	11.1	(2,2,0)
77.36	1.2335	1.1	(3,2,-1)
80.12	1.1978	4.7	(2,-2,2)
81.49	1.1811	1.0	(3,1,0)
81.70	1.1786	9.1	(3,3,-2)
82.02	1.1748	1.0	(2,1,1)

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Energy Properties

Formation Energy/atom

0.36722

eV/atom

Energy/atom

-35.63519

eV/atom

Energy above Hull

0.3672

eV/atom

Uncorrected Energy

-4.5800

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 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

0.606

Family

Binary Alloy

Matrix Element

Ag · 0.750

Related Tasks

Related computation task IDs (5)

aaadnxhk aaadwjil aaaegavy aaaetisg aaafcwzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979274

Reference Citation

The crystal structure and related material properties of UAg3 were obtained from the Materials Project database (MP-ID: mp-979274, 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_UAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06969302
_cell_length_b   5.06969302
_cell_length_c   5.06969302
_cell_angle_alpha   123.60306008
_cell_angle_beta   123.60306008
_cell_angle_gamma   83.86496490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UAg3
_chemical_formula_sum   'U1 Ag3'
_cell_volume   86.57497530
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag1  1  0.75000000  0.25000000  0.50000000  1.0
  Ag  Ag2  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.00000000  1.0

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