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Mg(P2Rh3)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10440 · Space group: P-6m2 (#187)

Basic Information

Formula
Mg(P2Rh3)2
MP-ID
mp-10440
Elements
3
Sites
11
Density
8.1990
g/cm³
Volume
155.06
ų
Cell a
7.1116
Å
Cell b
7.1116
Å
Cell c
3.5404
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
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
14.38 6.1588 26.2 (1,0,-1,0)
14.38 6.1588 13.1 (1,-1,0,0)
25.04 3.5558 12.9 (2,-1,-1,0)
29.00 3.0794 19.8 (2,0,-2,0)
29.09 3.0694 43.8 (1,0,-1,1)
35.79 2.5089 7.9 (2,-1,-1,1)
38.68 2.3278 29.9 (3,-1,-2,0)
38.76 2.3235 100.0 (2,0,-2,1)
38.76 2.3235 50.0 (2,-2,0,1)
44.11 2.0529 39.8 (3,0,-3,0)
46.70 1.9450 67.0 (3,-1,-2,1)
51.39 1.7779 35.7 (4,-2,-2,0)
51.45 1.7760 3.7 (3,0,-3,1)
51.63 1.7702 26.1 (0,0,0,2)
53.89 1.7013 2.5 (1,0,-1,2)
58.05 1.5888 1.3 (4,-2,-2,1)
58.22 1.5847 2.4 (2,-1,-1,2)
60.15 1.5384 1.2 (3,1,-4,1)
60.15 1.5384 2.5 (4,-1,-3,1)
60.31 1.5347 5.2 (2,0,-2,2)
66.13 1.4129 3.0 (3,2,-5,0)
66.13 1.4129 6.0 (5,-2,-3,0)
66.19 1.4120 12.7 (4,0,-4,1)
66.34 1.4091 11.7 (3,-1,-2,2)
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Energy Properties

Formation Energy/atom
-0.72315
eV/atom
Energy/atom
-6.85753
eV/atom
Energy above Hull
0.0168
eV/atom
Uncorrected Energy
-6.8575
eV/atom
Volume/atom
14.10
ų
c/a Ratio
0.4978

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
204.177
GPa
GVRH
51.875
GPa
Young's Modulus E
143.474
GPa
Poisson Ratio ν
0.383
Pugh Ratio K/G
3.936
Vickers Hardness Est.
1.056
GPa
Ductility
Brittle
Anisotropy
0.905
Lame λ
169.594
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.545
Element Family
4d-TM
Solute Fraction
0.455
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
2.8942
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.893%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2718
smaller = more stable mixing
VEC
6.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.737
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.555
Family
Interstitial Alloy
Matrix Element
Rh · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9050
Homogeneous Poisson ν
0.3830
Debye Temperature
350.0
K
Sound Velocity
2,840.8
m/s
Homogeneity
0.3830

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10440
Reference Citation

The crystal structure and related material properties of Mg(P2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-10440, 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_Mg(P2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11157112
_cell_length_b   7.11157112
_cell_length_c   3.54038100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(P2Rh3)2
_chemical_formula_sum   'Mg1 P4 Rh6'
_cell_volume   155.06428620
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.81223000  0.18777000  0.50000000  1.0
  P  P2  1  0.37554000  0.18777000  0.50000000  1.0
  P  P3  1  0.33333300  0.66666700  0.00000000  1.0
  P  P4  1  0.81223000  0.62446000  0.50000000  1.0
  Rh  Rh5  1  0.19128800  0.80871200  0.50000000  1.0
  Rh  Rh6  1  0.19128800  0.38257700  0.50000000  1.0
  Rh  Rh7  1  0.53429700  0.06859500  0.00000000  1.0
  Rh  Rh8  1  0.93140500  0.46570300  0.00000000  1.0
  Rh  Rh9  1  0.53429700  0.46570300  0.00000000  1.0
  Rh  Rh10  1  0.61742300  0.80871200  0.50000000  1.0
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