LaZnRu2C

High-Entropy Materials HEA

MP-ID: mp-3249719 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaZnRu2C

MP-ID

mp-3249719

Elements

Sites

Density

8.4041

g/cm³

Volume

165.37

Å³

Cell a

5.7534

Cell b

5.7534

Cell c

7.5019

α Angle

90.00

β Angle

90.00

γ Angle

138.25

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.49	5.3757	7.3	(1,-1,0)
23.72	3.7509	1.6	(0,0,2)
26.12	3.4121	1.6	(1,0,1)
26.12	3.4121	1.6	(0,1,1)
29.03	3.0761	19.4	(1,-1,2)
33.20	2.6985	33.5	(2,-1,0)
33.20	2.6985	33.5	(1,-2,0)
33.43	2.6803	100.0	(1,0,2)
35.35	2.5392	23.0	(2,-1,1)
35.35	2.5392	23.0	(1,-2,1)
35.48	2.5303	39.9	(2,-2,1)
39.76	2.2673	26.1	(1,-1,3)
41.21	2.1905	3.6	(2,-1,2)
41.21	2.1905	3.6	(1,-2,2)
41.32	2.1848	17.8	(2,-2,2)
43.20	2.0941	33.8	(1,0,3)
44.17	2.0503	39.7	(1,1,0)
48.54	1.8755	10.6	(0,0,4)
49.71	1.8342	9.8	(2,-1,3)
49.71	1.8342	9.8	(1,-2,3)
50.96	1.7919	3.0	(3,-3,0)
52.51	1.7429	1.8	(3,-3,1)
53.73	1.7061	3.6	(2,0,2)
53.73	1.7061	3.6	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.27091

eV/atom

Energy/atom

-20.16125

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1613

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

1.3039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.5838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5093

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249719

Reference Citation

The crystal structure and related material properties of LaZnRu2C were obtained from the Materials Project database (MP-ID: mp-3249719, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaZnRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75341345
_cell_length_b   5.75341152
_cell_length_c   7.50186633
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.24631008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZnRu2C
_chemical_formula_sum   'La2 Zn2 Ru4 C2'
_cell_volume   165.36695760
_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  0.54494265  0.45505735  0.25000000  1.0
  La  La1  1  0.45505735  0.54494265  0.75000000  1.0
  Zn  Zn2  1  0.26905654  0.73094346  0.25000000  1.0
  Zn  Zn3  1  0.73094346  0.26905654  0.75000000  1.0
  Ru  Ru4  1  0.83086576  0.16913424  0.05594545  1.0
  Ru  Ru5  1  0.16913424  0.83086576  0.94405455  1.0
  Ru  Ru6  1  0.16913424  0.83086576  0.55594545  1.0
  Ru  Ru7  1  0.83086576  0.16913424  0.44405455  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link