CeY3

Traditional Materials TRA

MP-ID: mp-984700 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CeY3

MP-ID

mp-984700

Elements

Sites

Density

5.2182

g/cm³

Volume

129.46

Å³

Cell a

5.0588

Cell b

5.0588

Cell c

5.0588

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
17.53	5.0588	3.7	(1,0,0)
24.89	3.5771	3.4	(1,1,0)
30.61	2.9207	100.0	(1,1,1)
35.49	2.5294	50.1	(2,0,0)
39.85	2.2624	2.1	(2,1,0)
43.84	2.0653	1.6	(2,1,1)
51.07	1.7886	34.8	(2,2,0)
54.41	1.6863	1.1	(3,0,0)
60.72	1.5253	40.9	(3,1,1)
63.73	1.4604	11.7	(2,2,2)
75.12	1.2647	5.4	(4,0,0)
83.25	1.1606	16.4	(3,3,1)
85.92	1.1312	15.3	(4,2,0)

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Energy Properties

Formation Energy/atom

0.07526

eV/atom

Energy/atom

-22.87010

eV/atom

Energy above Hull

0.0753

eV/atom

Uncorrected Energy

-6.2579

eV/atom

Volume/atom

32.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7317

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.671

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (5)

aaadoqcq aaadweoz aaaeflky aaaesoac aaafbnpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984700

Reference Citation

The crystal structure and related material properties of CeY3 were obtained from the Materials Project database (MP-ID: mp-984700, 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_CeY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05881200
_cell_length_b   5.05881200
_cell_length_c   5.05881200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeY3
_chemical_formula_sum   'Ce1 Y3'
_cell_volume   129.46298619
_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  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.50000000  0.50000000  1.0
  Y  Y2  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y3  1  0.50000000  0.50000000  0.00000000  1.0

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