La7GeI12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297098 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

La7GeI12

MP-ID

mp-3297098

Elements

Sites

Density

5.0441

g/cm³

Volume

845.34

Å³

Cell a

10.1186

Cell b

10.1186

Cell c

10.1186

α Angle

107.72

β Angle

107.72

γ Angle

107.72

Space Group

Point Group

Crystal System

Trigonal

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
10.21	8.6675	4.0	(1,0,0)
10.83	8.1714	13.5	(1,0,-1)
14.90	5.9457	4.3	(1,1,-1)
18.45	4.8077	4.5	(2,0,-1)
18.81	4.7178	1.4	(2,-1,-1)
20.49	4.3338	2.2	(2,0,0)
21.75	4.0857	1.3	(2,0,-2)
23.23	3.8286	3.4	(2,1,-1)
24.08	3.6957	14.0	(2,1,-2)
24.36	3.6547	3.3	(1,1,1)
26.72	3.3362	7.6	(2,1,0)
27.96	3.1916	100.0	(3,0,-1)
28.67	3.1133	4.6	(3,0,-2)
28.91	3.0885	2.1	(3,-1,-2)
30.06	2.9729	2.0	(2,2,-2)
32.04	2.7937	3.4	(3,1,-2)
32.67	2.7408	4.3	(3,-2,-2)
33.29	2.6910	2.5	(2,1,1)
34.52	2.5985	1.5	(1,-3,3)
34.52	2.5985	3.0	(3,1,-3)
35.70	2.5152	1.2	(4,-1,-1)
37.41	2.4039	1.3	(4,0,-2)
39.77	2.2663	36.9	(4,-1,-3)
40.12	2.2473	36.0	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.63531

eV/atom

Energy/atom

-27.47479

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4748

eV/atom

Volume/atom

42.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

1.7374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7336

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (1)

aaahfpjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297098

Reference Citation

The crystal structure and related material properties of La7GeI12 were obtained from the Materials Project database (MP-ID: mp-3297098, 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_La7GeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.11856420
_cell_length_b   10.11856401
_cell_length_c   10.11856441
_cell_angle_alpha   107.71713816
_cell_angle_beta   107.71713627
_cell_angle_gamma   107.71713727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7GeI12
_chemical_formula_sum   'La7 Ge1 I12'
_cell_volume   845.33842143
_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  0.54221277  0.61352659  0.81876360  1.0
  La  La1  1  0.81876360  0.54221277  0.61352659  1.0
  La  La2  1  0.61352659  0.81876360  0.54221277  1.0
  La  La3  1  0.46951528  0.39659768  0.18005529  1.0
  La  La4  1  0.18005529  0.46951528  0.39659768  1.0
  La  La5  1  0.39659768  0.18005529  0.46951528  1.0
  La  La6  1  0.97343722  0.97343722  0.97343722  1.0
  Ge  Ge7  1  0.49265260  0.49265260  0.49265260  1.0
  I  I8  1  0.27101567  0.81260293  0.42000759  1.0
  I  I9  1  0.42000759  0.27101567  0.81260293  1.0
  I  I10  1  0.81260293  0.42000759  0.27101567  1.0
  I  I11  1  0.73403118  0.18749896  0.57683577  1.0
  I  I12  1  0.57683577  0.73403118  0.18749896  1.0
  I  I13  1  0.18749896  0.57683577  0.73403118  1.0
  I  I14  1  0.02939217  0.10711781  0.33530787  1.0
  I  I15  1  0.33530787  0.02939217  0.10711781  1.0
  I  I16  1  0.10711781  0.33530787  0.02939217  1.0
  I  I17  1  0.97794932  0.89264049  0.64420922  1.0
  I  I18  1  0.64420922  0.97794932  0.89264049  1.0
  I  I19  1  0.89264049  0.64420922  0.97794932  1.0

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