Ce4GdO9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997498 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ce4GdO9

MP-ID

mp-997498

Elements

Sites

Density

6.9085

g/cm³

Volume

207.12

Å³

Cell a

3.8145

Cell b

10.3692

Cell c

5.5347

α Angle

105.43

β Angle

89.97

γ Angle

79.38

Space Group

Imm2

Point Group

mm2

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
16.64	5.3278	4.1	(0,0,1)
16.65	5.3258	4.1	(0,1,-1)
21.02	4.2264	1.5	(0,1,1)
21.03	4.2234	1.6	(0,2,-1)
27.05	3.2959	1.1	(1,2,0)
27.07	3.2942	1.0	(1,-1,0)
27.86	3.2023	100.0	(0,2,1)
27.88	3.2001	99.2	(0,3,-1)
28.41	3.1417	96.7	(1,0,1)
28.43	3.1400	96.7	(1,1,-1)
32.35	2.7673	38.7	(0,1,-2)
32.73	2.7361	41.7	(1,3,0)
32.75	2.7344	41.8	(1,-2,0)
35.90	2.5013	1.1	(0,3,1)
35.92	2.4999	1.3	(0,4,-1)
37.30	2.4110	1.4	(0,1,2)
37.32	2.4095	1.4	(0,3,-2)
40.52	2.2264	1.2	(1,0,2)
40.53	2.2259	1.1	(1,-1,2)
40.55	2.2249	1.1	(1,1,-2)
40.55	2.2248	1.1	(1,2,-2)
42.82	2.1117	1.0	(0,4,-2)
46.27	1.9621	33.4	(0,5,0)
46.66	1.9466	32.5	(1,2,2)

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Energy Properties

Formation Energy/atom

-3.90121

eV/atom

Energy/atom

-9.78375

eV/atom

Energy above Hull

0.0353

eV/atom

Uncorrected Energy

-9.3421

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.4509

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

0.038620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

3.0978

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1041

smaller = more stable mixing

VEC

3.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.011

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

O-rich Multi-Component

Matrix Element

O · 0.643

Related Tasks

Related computation task IDs (2)

aaaduljl aaadzzau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997498

Reference Citation

The crystal structure and related material properties of Ce4GdO9 were obtained from the Materials Project database (MP-ID: mp-997498, 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_Ce4GdO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81454091
_cell_length_b   10.36920554
_cell_length_c   5.53465361
_cell_angle_alpha   105.43158452
_cell_angle_beta   89.96573996
_cell_angle_gamma   79.37697467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4GdO9
_chemical_formula_sum   'Ce4 Gd1 O9'
_cell_volume   207.12250248
_cell_formula_units_Z   1
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  0.61010200  0.78711900  0.40648700  1.0
  Ce  Ce1  1  0.80379800  0.39681600  0.20453200  1.0
  Ce  Ce2  1  0.19948900  0.60190100  0.80578400  1.0
  Ce  Ce3  1  0.39897300  0.21292500  0.61889600  1.0
  Gd  Gd4  1  0.00511700  0.00023400  0.95189800  1.0
  O  O5  1  0.69831400  0.60714000  0.05955200  1.0
  O  O6  1  0.08550800  0.83405000  0.17601600  1.0
  O  O7  1  0.10715900  0.79054100  0.64800000  1.0
  O  O8  1  0.70382500  0.59507500  0.55241500  1.0
  O  O9  1  0.30368700  0.39336800  0.45667000  1.0
  O  O10  1  0.92169400  0.16949100  0.33836900  1.0
  O  O11  1  0.90104800  0.20926300  0.85322200  1.0
  O  O12  1  0.50503500  0.00029500  0.73377600  1.0
  O  O13  1  0.30186300  0.40393200  0.96082300  1.0

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