LaCeZn4Os

High-Entropy Materials HEA

MP-ID: mp-3292050 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

LaCeZn4Os

MP-ID

mp-3292050

Elements

Sites

Density

9.0529

g/cm³

Volume

268.13

Å³

Cell a

7.1188

Cell b

7.1188

Cell c

5.2909

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.76	5.2909	8.5	(0,0,1)
17.62	5.0338	29.3	(1,1,0)
20.92	4.2465	1.1	(1,0,1)
24.41	3.6469	4.9	(1,1,1)
25.02	3.5594	45.6	(2,0,0)
30.26	2.9533	1.2	(2,0,1)
32.83	2.7279	55.9	(2,1,1)
35.67	2.5169	90.7	(2,2,0)
36.23	2.4798	6.9	(1,0,2)
38.44	2.3417	100.0	(1,1,2)
39.66	2.2728	1.3	(2,2,1)
40.05	2.2512	32.9	(3,1,0)
41.72	2.1652	50.9	(3,0,1)
42.58	2.1232	40.9	(2,0,2)
43.70	2.0715	6.7	(3,1,1)
50.02	1.8235	1.7	(2,2,2)
51.34	1.7797	17.7	(4,0,0)
51.75	1.7664	1.6	(3,0,2)
53.44	1.7144	42.8	(3,1,2)
56.03	1.6414	5.6	(4,1,1)
57.93	1.5918	28.9	(4,2,0)
58.32	1.5823	5.8	(3,2,2)
58.40	1.5803	9.3	(2,0,3)
59.96	1.5427	5.8	(2,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.36797

eV/atom

Energy/atom

-21.68412

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6841

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

0.7432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0550

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.5456

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3476

smaller = more stable mixing

VEC

8.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.942

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292050

Reference Citation

The crystal structure and related material properties of LaCeZn4Os were obtained from the Materials Project database (MP-ID: mp-3292050, 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_LaCeZn4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11881641
_cell_length_b   7.11881641
_cell_length_c   5.29087372
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCeZn4Os
_chemical_formula_sum   'La2 Ce2 Zn8 Os2'
_cell_volume   268.12850167
_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  0.00000000  0.50000000  0.78237102  1.0
  La  La1  1  0.50000000  0.00000000  0.21762898  1.0
  Ce  Ce2  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18444534  0.68444534  0.29712222  1.0
  Zn  Zn5  1  0.81555466  0.68444534  0.29712222  1.0
  Zn  Zn6  1  0.81555466  0.31555466  0.29712222  1.0
  Zn  Zn7  1  0.31555466  0.18444534  0.70287778  1.0
  Zn  Zn8  1  0.18444534  0.31555466  0.29712222  1.0
  Zn  Zn9  1  0.68444534  0.18444534  0.70287778  1.0
  Zn  Zn10  1  0.68444534  0.81555466  0.70287778  1.0
  Zn  Zn11  1  0.31555466  0.81555466  0.70287778  1.0
  Os  Os12  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os13  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link