Yb2ZnP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249429 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Yb2ZnP2

MP-ID

mp-3249429

Elements

Sites

Density

7.4961

g/cm³

Volume

209.75

Å³

Cell a

7.8688

Cell b

7.8688

Cell c

6.8446

α Angle

90.00

β Angle

90.00

γ Angle

150.33

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
11.63	7.6066	13.9	(1,-1,0)
17.43	5.0880	5.7	(1,-1,1)
22.83	3.8945	51.3	(1,0,0)
23.39	3.8033	18.7	(2,-2,0)
26.04	3.4223	7.5	(0,0,2)
26.33	3.3849	68.4	(1,0,1)
26.82	3.3245	69.0	(2,-2,1)
28.60	3.1210	98.1	(1,-1,2)
31.22	2.8648	100.0	(2,-1,1)
34.90	2.5708	63.7	(1,0,2)
35.28	2.5440	21.2	(2,-2,2)
37.03	2.4280	99.7	(3,-2,0)
37.84	2.3776	29.3	(3,-3,1)
38.83	2.3195	99.5	(2,-1,2)
39.38	2.2883	28.5	(3,-2,1)
41.31	2.1854	32.4	(1,-1,3)
44.47	2.0373	4.1	(3,-3,2)
45.00	2.0144	48.0	(1,1,0)
45.82	1.9803	7.3	(3,-2,2)
46.11	1.9686	20.6	(1,0,3)
46.41	1.9565	1.4	(2,-2,3)
47.83	1.9017	4.8	(4,-4,0)
49.29	1.8487	4.0	(2,-1,3)
49.29	1.8487	4.0	(1,-2,3)

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Energy Properties

Formation Energy/atom

-0.94058

eV/atom

Energy/atom

-20.93528

eV/atom

Energy above Hull

0.0722

eV/atom

Uncorrected Energy

-20.9353

eV/atom

Volume/atom

20.98

Å³

c/a Ratio

0.8699

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.5779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.786%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4875

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.400

Related Tasks

Related computation task IDs (1)

aaahcwwb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249429

Reference Citation

The crystal structure and related material properties of Yb2ZnP2 were obtained from the Materials Project database (MP-ID: mp-3249429, 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_Yb2ZnP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86878692
_cell_length_b   7.86878640
_cell_length_c   6.84463763
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.33497874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2ZnP2
_chemical_formula_sum   'Yb4 Zn2 P4'
_cell_volume   209.75304451
_cell_formula_units_Z   2
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  0.70391019  0.29608981  0.46936176  1.0
  Yb  Yb1  1  0.29608981  0.70391019  0.96936176  1.0
  Yb  Yb2  1  0.53108240  0.46891760  0.80043368  1.0
  Yb  Yb3  1  0.46891760  0.53108240  0.30043368  1.0
  Zn  Zn4  1  0.90625663  0.09374337  0.64720464  1.0
  Zn  Zn5  1  0.09374337  0.90625663  0.14720464  1.0
  P  P6  1  0.93702606  0.06297394  0.00856945  1.0
  P  P7  1  0.06297394  0.93702606  0.50856945  1.0
  P  P8  1  0.67044349  0.32955651  0.06111947  1.0
  P  P9  1  0.32955651  0.67044349  0.56111947  1.0

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