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Ba2UCu2Se5

High-Entropy Materials HEA

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

Basic Information

Formula
Ba2UCu2Se5
MP-ID
mp-1078441
Elements
4
Sites
10
Density
6.5094
g/cm³
Volume
263.92
ų
Cell a
7.3912
Å
Cell b
7.3912
Å
Cell c
9.7687
Å
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
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9997
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.007580
μB/ų

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
0
Phase Tendency
IM

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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