Ca4CdIn3Hg4

高熵材料 HEA

MP-ID: mp-3295661 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca4CdIn3Hg4

MP-ID

mp-3295661

Elements

Sites

Density

7.5453

g/cm³

Volume

312.41

Å³

Cell a

4.8429

Cell b

7.6082

Cell c

8.4789

α Angle

89.99

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
15.65	5.6631	12.0	(0,1,1)
15.65	5.6623	12.7	(0,1,-1)
20.95	4.2395	19.1	(0,0,2)
21.13	4.2053	50.2	(1,0,1)
23.38	3.8041	67.9	(0,2,0)
24.03	3.7035	7.8	(0,1,2)
24.03	3.7031	7.7	(0,1,-2)
24.18	3.6806	11.9	(1,1,1)
24.18	3.6804	11.1	(1,1,-1)
30.38	2.9419	11.9	(1,1,2)
30.39	2.9417	13.2	(1,1,-2)
31.60	2.8315	16.2	(0,2,2)
31.60	2.8312	15.8	(0,2,-2)
31.72	2.8212	41.1	(1,2,1)
31.72	2.8210	41.7	(1,2,-1)
36.82	2.4410	100.0	(1,0,3)
37.00	2.4298	17.0	(0,3,1)
37.00	2.4296	16.9	(0,3,-1)
37.13	2.4214	52.6	(2,0,0)
40.52	2.2264	2.4	(2,1,1)
40.52	2.2264	2.5	(2,1,-1)
41.49	2.1765	2.6	(0,3,2)
41.49	2.1763	2.4	(0,3,-2)
41.58	2.1718	4.1	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.53110

eV/atom

Energy/atom

-26.65320

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6532

eV/atom

Volume/atom

26.03

Å³

c/a Ratio

1.7508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.1947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.676%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4265

smaller = more stable mixing

VEC

6.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295661

Reference Citation

The crystal structure and related material properties of Ca4CdIn3Hg4 were obtained from the Materials Project database (MP-ID: mp-3295661, 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_Ca4CdIn3Hg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84285061
_cell_length_b   7.60817282
_cell_length_c   8.47892737
_cell_angle_alpha   89.99223095
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4CdIn3Hg4
_chemical_formula_sum   'Ca4 Cd1 In3 Hg4'
_cell_volume   312.40814863
_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  0.25000000  0.00733827  0.29128954  1.0
  Ca  Ca1  1  0.75000000  0.49343923  0.78848219  1.0
  Ca  Ca2  1  0.75000000  0.99691311  0.70854677  1.0
  Ca  Ca3  1  0.25000000  0.50114796  0.21229330  1.0
  Cd  Cd4  1  0.75000000  0.30115060  0.41854018  1.0
  In  In5  1  0.75000000  0.80347242  0.08363902  1.0
  In  In6  1  0.25000000  0.19466855  0.91546069  1.0
  In  In7  1  0.25000000  0.69246102  0.58287158  1.0
  Hg  Hg8  1  0.25000000  0.28898651  0.58704822  1.0
  Hg  Hg9  1  0.25000000  0.78787882  0.90935825  1.0
  Hg  Hg10  1  0.75000000  0.71802483  0.41059034  1.0
  Hg  Hg11  1  0.75000000  0.21451669  0.09188293  1.0

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