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Ba(MgGe)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7876 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(MgGe)2
MP-ID
mp-7876
Elements
3
Sites
5
Density
4.4333
g/cm³
Volume
124.06
ų
Cell a
4.6670
Å
Cell b
4.6670
Å
Cell c
6.5829
Å
α Angle
110.76
°
β Angle
110.76
°
γ Angle
90.00
°
Space Group
I4/mmm
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
15.56 5.6959 29.9 (0,0,1)
20.57 4.3186 1.2 (1,0,-1)
20.57 4.3186 1.2 (1,0,0)
27.02 3.3001 97.6 (1,1,-1)
30.35 2.9455 98.5 (1,0,-2)
30.35 2.9455 32.8 (1,0,1)
31.33 2.8554 100.0 (1,1,-2)
38.58 2.3335 79.0 (2,0,-1)
41.83 2.1593 7.8 (2,0,-2)
41.83 2.1593 2.6 (2,0,0)
41.90 2.1561 3.8 (1,1,-3)
41.90 2.1561 1.3 (1,1,1)
44.24 2.0474 49.6 (1,0,-3)
44.24 2.0474 16.5 (1,0,2)
49.86 1.8291 32.3 (2,1,-3)
49.86 1.8291 32.3 (1,-2,2)
55.71 1.6500 26.6 (2,2,-2)
55.87 1.6457 6.4 (1,1,-4)
55.87 1.6457 2.1 (1,1,2)
58.21 1.5849 3.0 (2,2,-3)
58.21 1.5849 1.0 (2,2,-1)
60.12 1.5390 26.3 (2,1,-4)
60.12 1.5390 26.3 (1,-2,3)
60.22 1.5367 1.0 (1,0,-4)
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Energy Properties

Formation Energy/atom
-0.45908
eV/atom
Energy/atom
-3.34427
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0409
eV/atom
Volume/atom
24.81
ų
c/a Ratio
1.4105

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
43.231
GPa
GVRH
32.923
GPa
Young's Modulus E
78.772
GPa
Poisson Ratio ν
0.196
Pugh Ratio K/G
1.313
Vickers Hardness Est.
8.230
GPa
Ductility
Ductile
Anisotropy
0.208
Lame λ
21.282
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4401
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.990%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4392
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.999
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.606
Family
Mg-rich Multi-Component
Matrix Element
Mg · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2080
Homogeneous Poisson ν
0.1960
Debye Temperature
366.9
K
Sound Velocity
3,007.3
m/s
Homogeneity
0.1960

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7876
Reference Citation

The crystal structure and related material properties of Ba(MgGe)2 were obtained from the Materials Project database (MP-ID: mp-7876, 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_Ba(MgGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66698911
_cell_length_b   4.66698922
_cell_length_c   6.58286163
_cell_angle_alpha   110.76159924
_cell_angle_beta   110.76160783
_cell_angle_gamma   89.99999909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(MgGe)2
_chemical_formula_sum   'Ba1 Mg2 Ge2'
_cell_volume   124.06193124
_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  0.00000000  -0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.75000000  0.25000000  0.50000000  1.0
  Mg  Mg2  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge3  1  0.61633451  0.61633451  0.23267003  1.0
  Ge  Ge4  1  0.38366549  0.38366549  0.76732997  1.0
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