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Ba2Ni5Ge4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095498 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ni5Ge4
MP-ID
mp-1095498
Elements
3
Sites
11
Density
6.7472
g/cm³
Volume
211.33
ų
Cell a
6.5554
Å
Cell b
6.5554
Å
Cell c
9.5547
Å
α Angle
63.07
°
β Angle
63.07
°
γ Angle
35.82
°
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
10.53 8.4033 91.4 (0,0,1)
16.16 5.4861 7.0 (1,1,0)
19.57 4.5372 1.1 (1,1,2)
23.20 3.8339 10.8 (1,1,-1)
23.51 3.7842 3.7 (1,0,0)
24.16 3.6843 13.7 (1,0,1)
27.39 3.2562 4.5 (1,0,-1)
28.04 3.1824 20.9 (1,1,3)
29.04 3.0748 36.5 (2,2,1)
29.05 3.0739 100.0 (1,0,2)
29.21 3.0576 54.3 (2,2,2)
30.91 2.8931 24.2 (2,1,1)
31.95 2.8011 42.9 (0,0,3)
32.40 2.7630 3.4 (2,1,2)
32.42 2.7612 32.6 (1,1,-2)
33.07 2.7088 55.9 (2,1,0)
34.40 2.6071 86.5 (1,0,-2)
37.16 2.4195 68.9 (2,1,3)
37.88 2.3755 7.1 (1,1,4)
38.34 2.3478 3.7 (2,1,-1)
39.09 2.3042 35.7 (2,2,-1)
39.73 2.2686 12.9 (2,2,4)
42.66 2.1195 27.6 (3,2,2)
43.06 2.1008 1.4 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.44986
eV/atom
Energy/atom
-5.10720
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7587
eV/atom
Volume/atom
19.21
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.455
Element Family
3d-TM
Solute Fraction
0.545
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0362
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6150
J/mol·K
Ω Parameter
13.3021
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.789%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4130
smaller = more stable mixing
VEC
6.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.912
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9432
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.632
Family
Ni-based Alloy
Matrix Element
Ni · 0.455

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095498
Reference Citation

The crystal structure and related material properties of Ba2Ni5Ge4 were obtained from the Materials Project database (MP-ID: mp-1095498, 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_Ba2Ni5Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55543308
_cell_length_b   6.55543308
_cell_length_c   9.55474350
_cell_angle_alpha   63.07300860
_cell_angle_beta   63.07300860
_cell_angle_gamma   35.81686463
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni5Ge4
_chemical_formula_sum   'Ba2 Ni5 Ge4'
_cell_volume   211.32723371
_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  0.17572952  0.17572952  0.85762793  1.0
  Ba  Ba1  1  0.82427048  0.82427048  0.14237207  1.0
  Ni  Ni2  1  0.03394865  0.03394865  0.30859975  1.0
  Ni  Ni3  1  0.96605135  0.96605135  0.69140025  1.0
  Ni  Ni4  1  0.33615116  0.33615116  0.42545529  1.0
  Ni  Ni5  1  0.66384884  0.66384884  0.57454471  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge7  1  0.85615715  0.85615715  0.55138617  1.0
  Ge  Ge8  1  0.14384285  0.14384285  0.44861383  1.0
  Ge  Ge9  1  0.46821418  0.46821418  0.80062181  1.0
  Ge  Ge10  1  0.53178582  0.53178582  0.19937819  1.0
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