Ce2HfSe5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1006367 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2HfSe5

MP-ID

mp-1006367

Elements

Sites

Density

7.2150

g/cm³

Volume

785.75

Å³

Cell a

7.7340

Cell b

8.4184

Cell c

12.0685

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
13.60	6.5116	9.0	(1,0,1)
14.68	6.0342	3.9	(0,0,2)
15.56	5.6954	14.9	(1,1,0)
21.45	4.1419	11.7	(1,1,2)
23.00	3.8670	28.2	(2,0,0)
24.17	3.6826	3.5	(2,0,1)
24.95	3.5689	58.1	(1,0,3)
25.19	3.5350	44.0	(1,2,1)
25.81	3.4523	31.5	(0,2,2)
26.42	3.3739	3.2	(2,1,1)
28.31	3.1525	14.7	(1,2,2)
29.41	3.0366	1.3	(2,1,2)
29.61	3.0171	4.3	(0,0,4)
31.41	2.8477	1.2	(2,2,0)
31.84	2.8108	49.3	(1,0,4)
32.11	2.7878	15.9	(2,0,3)
32.30	2.7716	81.2	(2,2,1)
32.90	2.7221	51.3	(1,2,3)
33.61	2.6661	15.9	(1,1,4)
33.87	2.6465	7.9	(2,1,3)
33.99	2.6379	13.6	(1,3,0)
34.84	2.5753	100.0	(2,2,2)
35.27	2.5445	4.8	(0,3,2)
35.61	2.5211	23.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.94050

eV/atom

Energy/atom

-6.85433

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2846

eV/atom

Volume/atom

24.55

Å³

c/a Ratio

1.5605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

30.0182

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6653

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Se-rich Multi-Component

Matrix Element

Se · 0.625

Related Tasks

Related computation task IDs (3)

aaacfqqf aaadujls aaagblmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006367

Reference Citation

The crystal structure and related material properties of Ce2HfSe5 were obtained from the Materials Project database (MP-ID: mp-1006367, 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_Ce2HfSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73397425
_cell_length_b   8.41844289
_cell_length_c   12.06847296
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2HfSe5
_chemical_formula_sum   'Ce8 Hf4 Se20'
_cell_volume   785.75438532
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.54538358  0.50068576  0.67445021  1.0
  Ce  Ce1  1  0.04538358  0.49931424  0.82554979  1.0
  Ce  Ce2  1  0.95461642  -0.00068576  0.17445021  1.0
  Ce  Ce3  1  0.45461642  0.00068576  0.32554979  1.0
  Ce  Ce4  1  0.45461642  0.49931424  0.32554979  1.0
  Ce  Ce5  1  0.95461642  0.50068576  0.17445021  1.0
  Ce  Ce6  1  0.04538358  0.00068576  0.82554979  1.0
  Ce  Ce7  1  0.54538358  -0.00068576  0.67445021  1.0
  Hf  Hf8  1  0.07392535  0.25000000  0.50781216  1.0
  Hf  Hf9  1  0.57392535  0.75000000  0.99218784  1.0
  Hf  Hf10  1  0.42607465  0.25000000  0.00781216  1.0
  Hf  Hf11  1  0.92607465  0.75000000  0.49218784  1.0
  Se  Se12  1  0.33140066  0.25000000  0.79361094  1.0
  Se  Se13  1  0.83140066  0.75000000  0.70638906  1.0
  Se  Se14  1  0.16859934  0.25000000  0.29361094  1.0
  Se  Se15  1  0.66859934  0.75000000  0.20638906  1.0
  Se  Se16  1  0.05653861  0.25000000  0.00580278  1.0
  Se  Se17  1  0.55653861  0.75000000  0.49419722  1.0
  Se  Se18  1  0.44346139  0.25000000  0.50580278  1.0
  Se  Se19  1  0.94346139  0.75000000  0.99419722  1.0
  Se  Se20  1  0.85262421  0.25000000  0.68652904  1.0
  Se  Se21  1  0.35262421  0.75000000  0.81347096  1.0
  Se  Se22  1  0.64737579  0.25000000  0.18652904  1.0
  Se  Se23  1  0.14737579  0.75000000  0.31347096  1.0
  Se  Se24  1  0.67163485  0.46402206  0.92109471  1.0
  Se  Se25  1  0.17163485  0.53597794  0.57890529  1.0
  Se  Se26  1  0.82836515  0.03597794  0.42109471  1.0
  Se  Se27  1  0.32836515  0.96402206  0.07890529  1.0
  Se  Se28  1  0.32836515  0.53597794  0.07890529  1.0
  Se  Se29  1  0.82836515  0.46402206  0.42109471  1.0
  Se  Se30  1  0.17163485  0.96402206  0.57890529  1.0
  Se  Se31  1  0.67163485  0.03597794  0.92109471  1.0

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