LaCe2HfSb5

High-Entropy Materials HEA

MP-ID: mp-3294613 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaCe2HfSb5

MP-ID

mp-3294613

Elements

Sites

Density

7.9182

g/cm³

Volume

506.00

Å³

Cell a

9.5807

Cell b

9.5389

Cell c

6.4027

α Angle

90.00

β Angle

90.00

γ Angle

120.14

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.68	8.2850	14.0	(1,0,0)
10.73	8.2489	4.8	(0,1,0)
18.52	4.7904	1.8	(2,-1,0)
18.60	4.7694	3.6	(1,1,0)
21.45	4.1425	1.3	(2,0,0)
21.45	4.1425	1.3	(2,-2,0)
21.55	4.1244	1.7	(0,2,0)
23.19	3.8356	1.0	(2,-1,1)
23.26	3.8249	2.5	(1,1,1)
27.87	3.2013	9.9	(0,0,2)
31.78	2.8159	33.2	(3,-1,1)
31.86	2.8088	31.8	(2,1,1)
31.91	2.8045	31.3	(1,2,1)
32.42	2.7617	75.9	(3,0,0)
32.57	2.7496	38.8	(0,3,0)
33.67	2.6617	50.3	(2,-1,2)
33.72	2.6581	100.0	(1,1,2)
37.55	2.3952	1.4	(4,-2,0)
37.72	2.3847	2.3	(2,2,0)
40.20	2.2433	2.9	(4,-2,1)
40.26	2.2400	3.1	(3,-1,2)
40.33	2.2364	4.2	(2,1,2)
40.36	2.2347	4.1	(2,2,1)
40.37	2.2343	2.8	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.13523

eV/atom

Energy/atom

-30.59179

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-30.5918

eV/atom

Volume/atom

28.11

Å³

c/a Ratio

0.6683

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8416

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.3050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4455

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.029

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294613

Reference Citation

The crystal structure and related material properties of LaCe2HfSb5 were obtained from the Materials Project database (MP-ID: mp-3294613, 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_LaCe2HfSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58069267
_cell_length_b   9.53892136
_cell_length_c   6.40267286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.14495997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCe2HfSb5
_chemical_formula_sum   'La2 Ce4 Hf2 Sb10'
_cell_volume   506.00159652
_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  0.61805802  1.00000000  0.25000000  1.0
  La  La1  1  0.38194198  0.00000000  0.75000000  1.0
  Ce  Ce2  1  0.00201183  0.61667189  0.25000000  1.0
  Ce  Ce3  1  0.99798817  0.38332811  0.75000000  1.0
  Ce  Ce4  1  0.38533894  0.38332811  0.25000000  1.0
  Ce  Ce5  1  0.61466106  0.61667189  0.75000000  1.0
  Hf  Hf6  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf7  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb8  1  0.25607143  0.00000000  0.25000000  1.0
  Sb  Sb9  1  0.74392857  1.00000000  0.75000000  1.0
  Sb  Sb10  1  0.00376603  0.25900822  0.25000000  1.0
  Sb  Sb11  1  0.99623397  0.74099178  0.75000000  1.0
  Sb  Sb12  1  0.74475781  0.74099178  0.25000000  1.0
  Sb  Sb13  1  0.25524219  0.25900822  0.75000000  1.0
  Sb  Sb14  1  0.33144633  0.66289465  0.00000000  1.0
  Sb  Sb15  1  0.66855367  0.33710535  0.00000000  1.0
  Sb  Sb16  1  0.66855367  0.33710535  0.50000000  1.0
  Sb  Sb17  1  0.33144633  0.66289465  0.50000000  1.0

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