CaYb3(HgN)2

High-Entropy Materials HEA

MP-ID: mp-3248372 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaYb3(HgN)2

MP-ID

mp-3248372

Elements

Sites

Density

10.1059

g/cm³

Volume

162.41

Å³

Cell a

9.8847

Cell b

9.8847

Cell c

4.8996

α Angle

90.00

β Angle

90.00

γ Angle

160.17

Space Group

Amm2

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
9.08	9.7371	24.0	(1,-1,0)
18.11	4.8996	4.4	(0,0,1)
18.22	4.8685	12.0	(2,-2,0)
20.29	4.3767	5.2	(1,-1,1)
25.80	3.4535	4.9	(2,-2,1)
26.58	3.3534	21.5	(1,0,0)
27.48	3.2457	6.8	(3,-3,0)
29.63	3.0148	6.6	(2,-1,0)
32.35	2.7673	87.5	(1,0,1)
33.11	2.7058	100.0	(3,-3,1)
34.94	2.5677	11.1	(2,-1,1)
35.01	2.5632	34.1	(3,-2,0)
36.68	2.4498	46.3	(0,0,2)
37.87	2.3757	1.9	(1,-1,2)
39.69	2.2712	37.8	(3,-2,1)
41.25	2.1884	3.2	(2,-2,2)
41.42	2.1800	2.5	(4,-4,1)
41.94	2.1542	25.1	(4,-3,0)
45.87	1.9781	10.3	(1,0,2)
46.44	1.9553	3.4	(3,-3,2)
47.84	1.9012	3.8	(2,-1,2)
49.94	1.8261	1.9	(5,-4,0)
50.43	1.8097	2.6	(5,-5,1)
51.61	1.7710	22.3	(3,-2,2)

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Energy Properties

Formation Energy/atom

-1.13452

eV/atom

Energy/atom

-30.33696

eV/atom

Energy above Hull

0.0019

eV/atom

Uncorrected Energy

-30.3370

eV/atom

Volume/atom

20.30

Å³

c/a Ratio

0.4957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.2270

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8113

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvhk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248372

Reference Citation

The crystal structure and related material properties of CaYb3(HgN)2 were obtained from the Materials Project database (MP-ID: mp-3248372, 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_CaYb3(HgN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88472314
_cell_length_b   9.88472322
_cell_length_c   4.89954867
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.16887819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb3(HgN)2
_chemical_formula_sum   'Ca1 Yb3 Hg2 N2'
_cell_volume   162.40656960
_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
  Ca  Ca0  1  0.61747559  0.38252441  0.25000000  1.0
  Yb  Yb1  1  0.21981700  0.78018300  0.75000000  1.0
  Yb  Yb2  1  0.78237411  0.21762589  0.25000000  1.0
  Yb  Yb3  1  0.38250038  0.61749962  0.75000000  1.0
  Hg  Hg4  1  0.04218946  0.95781054  0.75000000  1.0
  Hg  Hg5  1  0.95241600  0.04758400  0.25000000  1.0
  N  N6  1  0.80240887  0.19759113  0.75000000  1.0
  N  N7  1  0.20081759  0.79918241  0.25000000  1.0

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