LaCeZn4Ru

高熵材料 HEA

MP-ID: mp-3295461 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

LaCeZn4Ru

MP-ID

mp-3295461

Elements

Sites

Density

7.9493

g/cm³

Volume

268.10

Å³

Cell a

7.1979

Cell b

7.1979

Cell c

5.1748

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
17.42	5.0897	8.3	(1,1,0)
21.15	4.2016	1.6	(1,0,1)
24.53	3.6287	1.1	(1,1,1)
24.74	3.5989	33.1	(2,0,0)
30.25	2.9546	14.1	(2,0,1)
32.76	2.7333	82.4	(2,1,1)
34.67	2.5874	3.6	(0,0,2)
35.27	2.5448	100.0	(2,2,0)
36.92	2.4349	7.5	(1,0,2)
39.05	2.3065	97.4	(1,1,2)
39.59	2.2762	25.5	(3,1,0)
41.49	2.1767	76.1	(3,0,1)
43.06	2.1008	34.3	(2,0,2)
50.73	1.7995	17.1	(4,0,0)
51.98	1.7593	2.0	(3,0,2)
53.09	1.7249	1.7	(0,0,3)
53.63	1.7090	35.6	(3,1,2)
53.95	1.6996	1.0	(4,0,1)
54.05	1.6966	2.4	(3,3,0)
55.56	1.6542	8.5	(4,1,1)
56.32	1.6337	1.1	(1,1,3)
57.14	1.6121	1.2	(3,3,1)
57.24	1.6095	29.2	(4,2,0)
58.39	1.5806	6.7	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.44174

eV/atom

Energy/atom

-17.82065

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8207

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

0.7189

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8492

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

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

0.4620

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.959%

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

-22.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295461

Reference Citation

The crystal structure and related material properties of LaCeZn4Ru were obtained from the Materials Project database (MP-ID: mp-3295461, 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_LaCeZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19786989
_cell_length_b   7.19786989
_cell_length_c   5.17478398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCeZn4Ru
_chemical_formula_sum   'La2 Ce2 Zn8 Ru2'
_cell_volume   268.10209528
_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  0.77759195  1.0
  La  La1  1  0.50000000  0.00000000  0.22240805  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  0.18427054  0.68427054  0.29252820  1.0
  Zn  Zn5  1  0.81572946  0.68427054  0.29252820  1.0
  Zn  Zn6  1  0.81572946  0.31572946  0.29252820  1.0
  Zn  Zn7  1  0.31572946  0.18427054  0.70747180  1.0
  Zn  Zn8  1  0.18427054  0.31572946  0.29252820  1.0
  Zn  Zn9  1  0.68427054  0.18427054  0.70747180  1.0
  Zn  Zn10  1  0.68427054  0.81572946  0.70747180  1.0
  Zn  Zn11  1  0.31572946  0.81572946  0.70747180  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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