Ba2UCu2Se5

High-Entropy Materials HEA

MP-ID: mp-1078441 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ba2UCu2Se5

MP-ID

mp-1078441

Elements

Sites

Density

6.5094

g/cm³

Volume

263.92

Å³

Cell a

7.3912

Cell b

7.3912

Cell c

9.7687

α Angle

65.22

β Angle

65.22

γ Angle

33.37

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.07	8.7839	18.0	(0,0,1)
13.13	6.7444	19.0	(1,1,1)
13.91	6.3663	36.7	(1,1,0)
18.87	4.7027	20.7	(1,1,2)
20.50	4.3322	15.0	(1,1,-1)
22.08	4.0260	5.4	(1,0,0)
25.25	3.5277	19.4	(2,2,1)
25.58	3.4820	22.6	(1,0,-1)
26.43	3.3722	3.5	(2,2,2)
27.91	3.1962	6.0	(1,0,2)
28.30	3.1540	82.0	(2,1,1)
29.33	3.0455	30.6	(1,1,-2)
29.77	3.0009	13.9	(2,1,0)
30.44	2.9369	100.0	(2,1,2)
30.53	2.9280	45.7	(0,0,3)
31.17	2.8696	10.3	(2,2,3)
32.17	2.7822	3.6	(1,0,-2)
33.89	2.6449	3.3	(2,2,-1)
34.44	2.6040	40.6	(2,1,-1)
35.32	2.5411	44.2	(1,0,3)
35.60	2.5216	1.5	(2,1,3)
37.00	2.4293	1.9	(1,1,4)
38.18	2.3570	1.8	(3,3,2)
38.28	2.3514	14.6	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.50617

eV/atom

Energy/atom

-5.58690

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3509

eV/atom

Volume/atom

26.39

Å³

c/a Ratio

1.3217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6613

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbry aaadsqny aaaecstx aaaetyxw aaafwywm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078441

Reference Citation

The crystal structure and related material properties of Ba2UCu2Se5 were obtained from the Materials Project database (MP-ID: mp-1078441, 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_Ba2UCu2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39118942
_cell_length_b   7.39118942
_cell_length_c   9.76871010
_cell_angle_alpha   65.21943003
_cell_angle_beta   65.21943003
_cell_angle_gamma   33.36623586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2UCu2Se5
_chemical_formula_sum   'Ba2 U1 Cu2 Se5'
_cell_volume   263.91868541
_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
  Ba  Ba0  1  0.17449900  0.17449900  0.29947300  1.0
  Ba  Ba1  1  0.82550100  0.82550100  0.70052700  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.55288400  0.55288400  0.70885000  1.0
  Cu  Cu4  1  0.44711600  0.44711600  0.29115000  1.0
  Se  Se5  1  0.14763200  0.14763200  0.69161900  1.0
  Se  Se6  1  0.85236800  0.85236800  0.30838100  1.0
  Se  Se7  1  0.38469300  0.38469300  0.93860000  1.0
  Se  Se8  1  0.61530700  0.61530700  0.06140000  1.0
  Se  Se9  1  0.50000000  0.50000000  0.50000000  1.0

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