LaHgBr18

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296455 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

LaHgBr18

MP-ID

mp-3296455

Elements

Sites

Density

3.5937

g/cm³

Volume

821.45

Å³

Cell a

9.3679

Cell b

9.3679

Cell c

9.3679

α Angle

91.30

β Angle

91.30

γ Angle

91.30

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
9.45	9.3629	17.3	(1,0,0)
13.22	6.6989	31.7	(1,0,-1)
13.53	6.5449	100.0	(1,1,0)
16.27	5.4481	1.9	(1,1,-1)
16.78	5.2842	19.4	(1,1,1)
18.96	4.6815	58.5	(0,2,0)
18.96	4.6815	29.2	(2,0,0)
21.02	4.2267	40.0	(2,0,-1)
21.42	4.1488	9.7	(2,1,0)
23.18	3.8373	73.7	(2,1,-1)
26.61	3.3495	7.0	(2,0,-2)
28.30	3.1537	7.6	(2,1,-2)
28.60	3.1210	6.8	(2,2,-1)
29.97	2.9817	70.6	(1,0,-3)
29.97	2.9817	35.3	(3,0,-1)
30.40	2.9404	82.5	(1,3,0)
30.40	2.9404	41.3	(3,1,0)
31.63	2.8290	7.1	(1,3,-1)
31.63	2.8290	3.5	(3,1,-1)
32.88	2.7240	10.5	(2,2,-2)
34.16	2.6251	2.1	(3,0,-2)
34.92	2.5694	4.0	(3,0,2)
34.92	2.5694	2.0	(3,2,0)
35.45	2.5319	11.7	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.45343

eV/atom

Energy/atom

-16.34205

eV/atom

Energy above Hull

0.0913

eV/atom

Uncorrected Energy

-16.3421

eV/atom

Volume/atom

41.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.900

Element Family

Metalloid-Nonmetal

Solute Fraction

0.100

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.3944

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.2790

J/mol·K

Ω Parameter

3.6782

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4463

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.277

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3590

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

Br-rich Multi-Component

Matrix Element

Br · 0.900

Related Tasks

Related computation task IDs (1)

aaahfokt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296455

Reference Citation

The crystal structure and related material properties of LaHgBr18 were obtained from the Materials Project database (MP-ID: mp-3296455, 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_LaHgBr18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36785732
_cell_length_b   9.36785861
_cell_length_c   9.36785877
_cell_angle_alpha   91.30172035
_cell_angle_beta   91.30172234
_cell_angle_gamma   91.30172986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHgBr18
_chemical_formula_sum   'La1 Hg1 Br18'
_cell_volume   821.44666901
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg1  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br2  1  0.73033858  0.12976666  0.58565204  1.0
  Br  Br3  1  0.97423165  0.04636110  0.68971911  1.0
  Br  Br4  1  0.58565204  0.73033858  0.12976666  1.0
  Br  Br5  1  0.95363890  0.31028089  0.02576835  1.0
  Br  Br6  1  0.68971911  0.97423165  0.04636110  1.0
  Br  Br7  1  0.04636110  0.68971911  0.97423165  1.0
  Br  Br8  1  0.02576835  0.95363890  0.31028089  1.0
  Br  Br9  1  0.87023334  0.41434796  0.26966142  1.0
  Br  Br10  1  0.31028089  0.02576835  0.95363890  1.0
  Br  Br11  1  0.26966142  0.87023334  0.41434796  1.0
  Br  Br12  1  0.12976666  0.58565204  0.73033858  1.0
  Br  Br13  1  0.41434796  0.26966142  0.87023334  1.0
  Br  Br14  1  0.79806071  0.53056155  0.49691151  1.0
  Br  Br15  1  0.53056155  0.49691151  0.79806071  1.0
  Br  Br16  1  0.20193929  0.46943845  0.50308849  1.0
  Br  Br17  1  0.46943845  0.50308849  0.20193929  1.0
  Br  Br18  1  0.49691151  0.79806071  0.53056155  1.0
  Br  Br19  1  0.50308849  0.20193929  0.46943845  1.0

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