Ca3Yb(HgN)2

High-Entropy Materials HEA

MP-ID: mp-3251789 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ca3Yb(HgN)2

MP-ID

mp-3251789

Elements

Sites

Density

7.0804

g/cm³

Volume

169.44

Å³

Cell a

10.0371

Cell b

10.0371

Cell c

4.9293

α Angle

90.00

β Angle

90.00

γ Angle

160.05

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
8.95	9.8853	35.3	(1,-1,0)
17.95	4.9427	37.4	(2,-2,0)
18.00	4.9293	7.9	(0,0,1)
20.13	4.4113	35.5	(1,-1,1)
25.52	3.4903	23.9	(2,-2,1)
26.02	3.4247	32.0	(0,1,0)
26.02	3.4247	32.0	(1,0,0)
27.06	3.2951	5.2	(3,-3,0)
29.03	3.0754	7.2	(1,-2,0)
29.03	3.0754	7.2	(2,-1,0)
31.82	2.8125	60.8	(1,0,1)
32.69	2.7394	100.0	(3,-3,1)
34.34	2.6112	13.8	(2,-3,0)
34.34	2.6112	13.8	(3,-2,0)
34.37	2.6092	9.0	(1,-2,1)
34.37	2.6092	9.0	(2,-1,1)
36.35	2.4713	4.0	(4,-4,0)
36.45	2.4647	45.8	(0,0,2)
37.61	2.3915	3.3	(1,-1,2)
39.04	2.3074	33.2	(2,-3,1)
39.04	2.3074	33.2	(3,-2,1)
40.85	2.2092	3.4	(4,-4,1)
40.92	2.2056	9.9	(2,-2,2)
41.18	2.1923	9.8	(3,-4,0)

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Energy Properties

Formation Energy/atom

-0.96838

eV/atom

Energy/atom

-22.79805

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7981

eV/atom

Volume/atom

21.18

Å³

c/a Ratio

0.4911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ca · 0.375

Element Family

Alkali-AlkEarth

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

0.1032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8336

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-67.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251789

Reference Citation

The crystal structure and related material properties of Ca3Yb(HgN)2 were obtained from the Materials Project database (MP-ID: mp-3251789, 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_Ca3Yb(HgN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03704821
_cell_length_b   10.03704911
_cell_length_c   4.92930772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.04996966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Yb(HgN)2
_chemical_formula_sum   'Ca3 Yb1 Hg2 N2'
_cell_volume   169.43675143
_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  0.78146533  0.21853467  0.25000000  1.0
  Ca  Ca1  1  0.38194268  0.61805732  0.75000000  1.0
  Ca  Ca2  1  0.61831513  0.38168487  0.25000000  1.0
  Yb  Yb3  1  0.21923655  0.78076345  0.75000000  1.0
  Hg  Hg4  1  0.04367206  0.95632794  0.75000000  1.0
  Hg  Hg5  1  0.95727167  0.04272833  0.25000000  1.0
  N  N6  1  0.79990185  0.20009815  0.75000000  1.0
  N  N7  1  0.19819373  0.80180627  0.25000000  1.0

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