Er2UP3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3246848 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Er2UP3

MP-ID

mp-3246848

Elements

Sites

Density

8.2828

g/cm³

Volume

133.41

Å³

Cell a

6.8909

Cell b

6.9235

Cell c

6.9188

α Angle

146.77

β Angle

131.88

γ Angle

59.85

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
14.80	5.9862	5.2	(1,1,-1)
17.36	5.1081	3.5	(0,1,-1)
17.45	5.0822	3.1	(1,0,0)
23.67	3.7582	1.7	(0,1,0)
23.68	3.7580	1.7	(1,0,-1)
27.31	3.2661	73.9	(1,2,-2)
27.48	3.2458	72.7	(2,1,-1)
27.51	3.2423	72.6	(1,-1,0)
27.58	3.2340	72.1	(0,0,1)
31.43	2.8463	1.1	(2,0,-1)
31.49	2.8409	1.0	(1,1,0)
31.79	2.8152	100.0	(1,-1,1)
31.84	2.8104	99.5	(1,2,-1)
31.84	2.8102	99.5	(2,1,-2)
45.45	1.9956	37.1	(0,3,-2)
45.45	1.9954	37.1	(3,3,-3)
45.55	1.9916	36.9	(1,2,-3)
45.68	1.9862	36.6	(3,0,-1)
45.77	1.9825	36.4	(2,1,0)
45.85	1.9791	36.2	(1,-1,-1)
53.84	1.7027	12.1	(0,3,-3)
53.86	1.7023	12.1	(2,4,-3)
53.90	1.7010	12.1	(3,3,-4)
54.02	1.6976	12.0	(2,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.67182

eV/atom

Energy/atom

-30.80501

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8050

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

1.0040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5819

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4541

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (1)

aaahctau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246848

Reference Citation

The crystal structure and related material properties of Er2UP3 were obtained from the Materials Project database (MP-ID: mp-3246848, 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_Er2UP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89092774
_cell_length_b   6.92347804
_cell_length_c   6.91875097
_cell_angle_alpha   146.76887834
_cell_angle_beta   131.87606908
_cell_angle_gamma   59.84867358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2UP3
_chemical_formula_sum   'Er2 U1 P3'
_cell_volume   133.41412741
_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
  Er  Er0  1  0.66519066  0.66644411  0.99948174  1.0
  Er  Er1  1  0.33480934  0.33355589  0.00051826  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.50000000  0.00000000  0.50000000  1.0
  P  P4  1  0.16695042  0.66722027  0.49980506  1.0
  P  P5  1  0.83304958  0.33277973  0.50019494  1.0

Get direct link