Yb(MnAs)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

Yb(MnAs)2

MP-ID

mp-9592

Elements

Sites

Density

7.1189

g/cm³

Volume

100.94

Å³

Cell a

4.1259

Cell b

4.1259

Cell c

6.8473

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.6596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088230

μB/Å³

Elastic Properties

K_VRH

64.678

GPa

G_VRH

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3230

Homogeneous Poisson ν

0.2690

Debye Temperature

427.9

Sound Velocity

2,478.9

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (5)

aaadmrwy aaadsrer aaaeushb aaafihup aaahbaii

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

3D Crystal Structure Rendering

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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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