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Yb(MnAs)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9592 · Space group: P-3m1 (#164)

Basic Information

Formula
Yb(MnAs)2
MP-ID
mp-9592
Elements
3
Sites
5
Density
7.1189
g/cm³
Volume
100.94
ų
Cell a
4.1259
Å
Cell b
4.1259
Å
Cell c
6.8473
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal 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
12.93 6.8473 22.6 (0,0,0,1)
24.92 3.5731 1.8 (1,0,-1,0)
28.17 3.1678 100.0 (1,0,-1,1)
36.34 2.4720 85.6 (1,0,-1,2)
39.48 2.2824 7.2 (0,0,0,3)
43.89 2.0629 62.8 (2,-1,-1,0)
45.95 1.9752 6.7 (2,-1,-1,1)
47.26 1.9235 31.3 (1,0,-1,3)
52.97 1.7287 17.3 (2,0,-2,1)
53.53 1.7118 2.7 (0,0,0,4)
58.25 1.5839 21.4 (2,0,-2,2)
59.92 1.5438 6.6 (1,0,-1,4)
60.49 1.5305 11.9 (2,-1,-1,3)
66.46 1.4068 11.1 (2,0,-2,3)
68.52 1.3695 2.5 (0,0,0,5)
71.16 1.3250 14.2 (3,-1,-2,1)
71.64 1.3174 7.2 (2,-1,-1,4)
74.15 1.2788 6.9 (1,0,-1,5)
75.71 1.2563 19.6 (3,-1,-2,2)
77.18 1.2360 3.1 (2,0,-2,4)
80.67 1.1910 10.2 (3,0,-3,0)
82.14 1.1734 1.4 (3,0,-3,1)
83.10 1.1623 4.0 (3,-2,-1,3)
83.10 1.1623 8.0 (3,-1,-2,3)
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Energy Properties

Formation Energy/atom
-0.86387
eV/atom
Energy/atom
-19.92609
eV/atom
Energy above Hull
0.0505
eV/atom
Uncorrected Energy
-19.9261
eV/atom
Volume/atom
20.19
ų
c/a Ratio
1.6596

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.9067
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.088230
μB/ų

Elastic Properties

KVRH
64.678
GPa
GVRH
35.334
GPa
Young's Modulus E
89.672
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.830
Vickers Hardness Est.
4.935
GPa
Ductility
Brittle
Anisotropy
1.323
Lame λ
41.122
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.400
Element Family
3d-TM
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.887%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4160
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.519
Family
Mn-rich Multi-Component
Matrix Element
Mn · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3230
Homogeneous Poisson ν
0.2690
Debye Temperature
427.9
K
Sound Velocity
2,478.9
m/s
Homogeneity
0.2690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9592
Reference Citation

The crystal structure and related material properties of Yb(MnAs)2 were obtained from the Materials Project database (MP-ID: mp-9592, 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_Yb(MnAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12588138
_cell_length_b   4.12588138
_cell_length_c   6.84731505
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(MnAs)2
_chemical_formula_sum   'Yb1 Mn2 As2'
_cell_volume   100.94490815
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.66666700  0.33333300  0.37129177  1.0
  Mn  Mn2  1  0.33333300  0.66666700  0.62870823  1.0
  As  As3  1  0.66666700  0.33333300  0.76217673  1.0
  As  As4  1  0.33333300  0.66666700  0.23782327  1.0
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