Ca2HgN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200736 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ca2HgN

MP-ID

mp-3200736

Elements

Sites

Density

5.6722

g/cm³

Volume

172.58

Å³

Cell a

10.0693

Cell b

10.0693

Cell c

4.9611

α Angle

90.00

β Angle

90.00

γ Angle

159.93

Space Group

Cmcm

Point Group

mmm

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
8.92	9.9153	100.0	(1,-1,0)
17.89	4.9576	12.1	(2,-2,0)
20.01	4.4367	10.7	(1,-1,1)
25.40	3.5068	32.7	(2,-2,1)
25.79	3.4548	41.9	(1,0,0)
28.81	3.0990	17.3	(2,-1,0)
31.56	2.8351	20.4	(1,0,1)
32.55	2.7506	55.3	(3,-3,1)
34.11	2.6283	15.5	(1,-2,1)
34.11	2.6283	15.5	(2,-1,1)
34.12	2.6278	5.8	(2,-3,0)
34.12	2.6278	5.8	(3,-2,0)
36.21	2.4805	25.8	(0,0,2)
36.24	2.4788	2.0	(4,-4,0)
37.37	2.4064	8.6	(1,-1,2)
38.78	2.3222	18.7	(2,-3,1)
38.78	2.3222	18.7	(3,-2,1)
40.67	2.2183	3.2	(2,-2,2)
40.69	2.2174	9.3	(4,-4,1)
40.95	2.2041	3.5	(3,-4,0)
40.95	2.2041	3.5	(4,-3,0)
44.99	2.0149	19.7	(1,0,2)
45.01	2.0143	6.2	(3,-4,1)
45.01	2.0143	6.2	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.82501

eV/atom

Energy/atom

-18.96829

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9683

eV/atom

Volume/atom

21.57

Å³

c/a Ratio

0.4927

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

Ca · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.168%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8443

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-85.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Ca · 0.500

Related Tasks

Related computation task IDs (1)

aaahacvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200736

Reference Citation

The crystal structure and related material properties of Ca2HgN were obtained from the Materials Project database (MP-ID: mp-3200736, 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_Ca2HgN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06925185
_cell_length_b   10.06925299
_cell_length_c   4.96104732
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   159.93413215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgN
_chemical_formula_sum   'Ca4 Hg2 N2'
_cell_volume   172.57933623
_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
  Ca  Ca0  1  0.21831142  0.78168858  0.75000000  1.0
  Ca  Ca1  1  0.78168858  0.21831142  0.25000000  1.0
  Ca  Ca2  1  0.38227510  0.61772490  0.75000000  1.0
  Ca  Ca3  1  0.61772490  0.38227510  0.25000000  1.0
  Hg  Hg4  1  0.04270683  0.95729317  0.75000000  1.0
  Hg  Hg5  1  0.95729317  0.04270683  0.25000000  1.0
  N  N6  1  0.80219435  0.19780565  0.75000000  1.0
  N  N7  1  0.19780565  0.80219435  0.25000000  1.0

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