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BaCu9Ge4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-11145 · Space group: I4/mcm (#140)

Basic Information

Formula
BaCu9Ge4
MP-ID
mp-11145
Elements
3
Sites
28
Density
7.8518
g/cm³
Volume
422.89
ų
Cell a
8.4518
Å
Cell b
8.4518
Å
Cell c
8.4518
Å
α Angle
120.61
°
β Angle
120.61
°
γ Angle
88.94
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.69 6.0312 3.7 (1,1,-1)
14.96 5.9210 10.9 (0,0,1)
21.03 4.2252 2.3 (1,1,0)
25.91 3.4393 11.9 (2,0,0)
29.62 3.0156 2.3 (2,2,-2)
30.19 2.9605 8.4 (0,0,2)
33.34 2.6872 28.5 (2,2,-1)
33.73 2.6576 26.5 (1,1,1)
33.85 2.6480 27.4 (1,-1,2)
36.73 2.4470 55.2 (3,1,-1)
37.08 2.4246 100.0 (2,0,1)
42.80 2.1126 1.8 (2,2,0)
44.68 2.0281 66.4 (3,2,-1)
45.08 2.0111 67.6 (2,1,1)
45.10 2.0104 10.1 (3,3,-3)
45.28 2.0027 69.1 (2,-1,2)
45.59 1.9897 13.8 (3,1,0)
45.89 1.9777 5.5 (3,-1,1)
45.98 1.9737 17.8 (0,0,3)
47.78 1.9037 12.9 (3,3,-2)
48.53 1.8758 10.7 (1,1,2)
48.63 1.8724 11.7 (1,-1,3)
53.27 1.7197 21.3 (4,0,0)
55.23 1.6632 7.4 (3,3,-1)
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Energy Properties

Formation Energy/atom
-0.14544
eV/atom
Energy/atom
-4.23858
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.2386
eV/atom
Volume/atom
15.10
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0059
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.643
Element Family
3d-TM
Solute Fraction
0.357
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8305
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9045
J/mol·K
Ω Parameter
1.0107
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.009%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2732
smaller = more stable mixing
VEC
8.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.816
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7559
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.778
Family
Cu-based Alloy
Matrix Element
Cu · 0.643

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11145
Reference Citation

The crystal structure and related material properties of BaCu9Ge4 were obtained from the Materials Project database (MP-ID: mp-11145, 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_BaCu9Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45183608
_cell_length_b   8.45183608
_cell_length_c   8.45183608
_cell_angle_alpha   120.61182246
_cell_angle_beta   120.61182246
_cell_angle_gamma   88.94351927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu9Ge4
_chemical_formula_sum   'Ba2 Cu18 Ge8'
_cell_volume   422.88592286
_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
  Ba  Ba0  1  0.25000000  0.25000000  0.00000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.00000000  1.0
  Cu  Cu2  1  0.06094600  0.56094600  0.26645100  1.0
  Cu  Cu3  1  0.70550500  0.20550500  0.26645100  1.0
  Cu  Cu4  1  0.93905400  0.43905400  0.73354900  1.0
  Cu  Cu5  1  0.43905400  0.70550500  0.50000000  1.0
  Cu  Cu6  1  0.20550500  0.93905400  0.50000000  1.0
  Cu  Cu7  1  0.56094600  0.29449500  0.50000000  1.0
  Cu  Cu8  1  0.79449500  0.06094600  0.50000000  1.0
  Cu  Cu9  1  0.29449500  0.79449500  0.73354900  1.0
  Cu  Cu10  1  0.43838300  0.29585900  0.73424200  1.0
  Cu  Cu11  1  0.79585900  0.93838300  0.73424200  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu13  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu14  1  0.56161700  0.70414100  0.26575800  1.0
  Cu  Cu15  1  0.70414100  0.43838300  0.14252400  1.0
  Cu  Cu16  1  0.29585900  0.56161700  0.85747600  1.0
  Cu  Cu17  1  0.93838300  0.20414100  0.14252400  1.0
  Cu  Cu18  1  0.06161700  0.79585900  0.85747600  1.0
  Cu  Cu19  1  0.20414100  0.06161700  0.26575800  1.0
  Ge  Ge20  1  0.79928400  0.29928400  0.85704500  1.0
  Ge  Ge21  1  0.55776100  0.05776100  0.85704500  1.0
  Ge  Ge22  1  0.20071600  0.70071600  0.14295500  1.0
  Ge  Ge23  1  0.70071600  0.55776100  0.50000000  1.0
  Ge  Ge24  1  0.05776100  0.20071600  0.50000000  1.0
  Ge  Ge25  1  0.29928400  0.44223900  0.50000000  1.0
  Ge  Ge26  1  0.94223900  0.79928400  0.50000000  1.0
  Ge  Ge27  1  0.44223900  0.94223900  0.14295500  1.0
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