La5Hg3Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294103 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5Hg3Cl

MP-ID

mp-3294103

Elements

Sites

Density

8.2555

g/cm³

Volume

535.75

Å³

Cell a

9.5503

Cell b

9.5503

Cell c

6.7825

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.70	8.2708	6.5	(1,0,-1,0)
10.70	8.2708	3.3	(1,-1,0,0)
18.58	4.7752	4.3	(2,-1,-1,0)
22.77	3.9046	6.5	(2,-1,-1,1)
22.77	3.9046	3.3	(1,-2,1,1)
26.28	3.3913	25.4	(0,0,0,2)
28.45	3.1378	2.8	(1,0,-1,2)
28.55	3.1261	14.0	(3,-1,-2,0)
31.51	2.8390	32.0	(2,1,-3,1)
31.51	2.8390	64.1	(3,-1,-2,1)
32.38	2.7649	100.0	(2,-1,-1,2)
32.48	2.7570	49.2	(3,0,-3,0)
32.48	2.7570	24.6	(3,-3,0,0)
34.19	2.6223	9.9	(2,0,-2,2)
39.28	2.2939	4.3	(4,-1,-3,0)
40.04	2.2521	5.3	(4,-2,-2,1)
41.56	2.1730	16.9	(4,-1,-3,1)
41.56	2.1730	16.9	(4,-3,-1,1)
42.25	2.1392	4.8	(3,0,-3,2)
42.25	2.1392	2.4	(3,-3,0,2)
44.33	2.0434	2.0	(2,-1,-1,3)
46.52	1.9523	13.6	(4,-2,-2,2)
46.52	1.9523	6.8	(2,-4,2,2)
49.77	1.8320	9.0	(2,1,-3,3)

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Energy Properties

Formation Energy/atom

-0.82597

eV/atom

Energy/atom

-34.49039

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4904

eV/atom

Volume/atom

29.76

Å³

c/a Ratio

0.7102

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.4229

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.737%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6796

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.483

Family

La-rich Multi-Component

Matrix Element

La · 0.556

Related Tasks

Related computation task IDs (1)

aaahfkyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294103

Reference Citation

The crystal structure and related material properties of La5Hg3Cl were obtained from the Materials Project database (MP-ID: mp-3294103, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La5Hg3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55034486
_cell_length_b   9.55034458
_cell_length_c   6.78253593
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Hg3Cl
_chemical_formula_sum   'La10 Hg6 Cl2'
_cell_volume   535.74838564
_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
  La  La0  1  0.66666700  0.33333300  0.00000000  1.0
  La  La1  1  0.33333300  0.66666700  0.50000000  1.0
  La  La2  1  0.66666700  0.33333300  0.50000000  1.0
  La  La3  1  0.33333300  0.66666700  0.00000000  1.0
  La  La4  1  0.73678949  0.00000000  0.75000000  1.0
  La  La5  1  0.73678949  0.73678949  0.25000000  1.0
  La  La6  1  1.00000000  0.26321051  0.25000000  1.0
  La  La7  1  0.00000000  0.73678949  0.75000000  1.0
  La  La8  1  0.26321051  0.26321051  0.75000000  1.0
  La  La9  1  0.26321051  1.00000000  0.25000000  1.0
  Hg  Hg10  1  0.60885310  0.60885310  0.75000000  1.0
  Hg  Hg11  1  0.00000000  0.60885310  0.25000000  1.0
  Hg  Hg12  1  0.60885310  0.00000000  0.25000000  1.0
  Hg  Hg13  1  0.39114690  1.00000000  0.75000000  1.0
  Hg  Hg14  1  1.00000000  0.39114690  0.75000000  1.0
  Hg  Hg15  1  0.39114690  0.39114690  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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