La3Nd7C4I15

High-Entropy Materials HEA

MP-ID: mp-3294527 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La3Nd7C4I15

MP-ID

mp-3294527

Elements

Sites

Density

5.4418

g/cm³

Volume

1,030.79

Å³

Cell a

9.8028

Cell b

10.6699

Cell c

11.8012

α Angle

93.53

β Angle

114.39

γ Angle

109.49

Space Group

Point Group

Crystal System

Triclinic

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
8.46	10.4541	13.7	(0,0,1)
9.04	9.7837	1.2	(0,1,0)
10.19	8.6814	12.3	(1,0,-1)
10.79	8.2018	13.8	(1,0,0)
10.86	8.1494	3.5	(0,1,-1)
11.00	8.0405	1.9	(1,-1,0)
12.01	7.3700	4.1	(1,-1,-1)
13.76	6.4366	3.9	(0,1,1)
15.09	5.8701	2.7	(1,1,-1)
15.34	5.7762	2.7	(1,0,-2)
15.56	5.6957	3.8	(1,-1,1)
16.53	5.3634	1.8	(1,0,1)
16.96	5.2270	1.9	(0,0,2)
17.66	5.0218	1.6	(1,-1,-2)
18.00	4.9276	3.7	(1,1,-2)
18.15	4.8877	1.5	(0,2,-1)
18.71	4.7433	1.6	(1,-2,-1)
19.27	4.6069	2.7	(2,0,-1)
19.40	4.5748	1.3	(1,-2,1)
19.90	4.4623	2.5	(2,-1,0)
21.05	4.2210	3.4	(0,1,2)
21.67	4.1009	1.6	(2,0,0)
22.11	4.0203	1.4	(2,-2,0)
22.58	3.9380	2.7	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.44298

eV/atom

Energy/atom

-25.69573

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6957

eV/atom

Volume/atom

35.54

Å³

c/a Ratio

1.2039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1351

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.517

Element Family

Metalloid-Nonmetal

Solute Fraction

0.483

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1920

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9104

J/mol·K

Ω Parameter

0.6353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.266%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7182

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.156

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8599

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294527

Reference Citation

The crystal structure and related material properties of La3Nd7C4I15 were obtained from the Materials Project database (MP-ID: mp-3294527, 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_La3Nd7C4I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.80279288
_cell_length_b   10.66991224
_cell_length_c   11.80117758
_cell_angle_alpha   93.52846805
_cell_angle_beta   114.39299567
_cell_angle_gamma   109.48951868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Nd7C4I15
_chemical_formula_sum   'La3 Nd7 C4 I15'
_cell_volume   1030.78897655
_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  0.70720997  0.56916548  0.04511429  1.0
  La  La1  1  0.29245070  0.43160217  0.95508011  1.0
  La  La2  1  0.65902397  0.25261482  0.83362457  1.0
  Nd  Nd3  1  0.59688082  0.54156077  0.34211448  1.0
  Nd  Nd4  1  0.34638757  0.74662840  0.16560728  1.0
  Nd  Nd5  1  0.77746996  0.88412965  0.25849499  1.0
  Nd  Nd6  1  0.52701212  0.18521348  0.10161246  1.0
  Nd  Nd7  1  0.22378623  0.11522698  0.74288185  1.0
  Nd  Nd8  1  0.40149361  0.45893405  0.65735993  1.0
  Nd  Nd9  1  0.47163625  0.81506473  0.89832362  1.0
  C  C10  1  0.48208437  0.29843289  0.93623653  1.0
  C  C11  1  0.51868183  0.70201967  0.06352630  1.0
  C  C12  1  0.45259344  0.36104785  0.83253172  1.0
  C  C13  1  0.54766795  0.63888790  0.16683762  1.0
  I  I14  1  0.20695582  0.90525380  0.93803939  1.0
  I  I15  1  0.10363356  0.18861941  0.46875626  1.0
  I  I16  1  0.15264311  0.55919141  0.70039700  1.0
  I  I17  1  0.40048237  0.96469505  0.64572629  1.0
  I  I18  1  0.70958587  0.73738567  0.81705152  1.0
  I  I19  1  0.28872898  0.26279532  0.18249009  1.0
  I  I20  1  0.84619154  0.44067961  0.29956830  1.0
  I  I21  1  0.89596054  0.81146923  0.53254159  1.0
  I  I22  1  0.35932756  0.63011331  0.41271208  1.0
  I  I23  1  0.05721652  0.83774373  0.22293955  1.0
  I  I24  1  0.79333729  0.09319337  0.06578925  1.0
  I  I25  1  0.64027654  0.37354512  0.58432509  1.0
  I  I26  1  0.94298067  0.16131517  0.77661367  1.0
  I  I27  1  0.59395846  0.03030570  0.35080468  1.0
  I  I28  1  0.00434141  0.50316327  0.00289848  1.0

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