CeY3

Traditional Materials TRA

MP-ID: mp-985551 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CeY3

MP-ID

mp-985551

Elements

Sites

Density

5.3741

g/cm³

Volume

125.71

Å³

Cell a

6.1197

Cell b

6.1197

Cell c

6.1197

α Angle

131.55

β Angle

131.55

γ Angle

70.94

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 20)

2θ	d (Å)	I	hkl
17.80	4.9840	1.2	(1,1,-1)
19.80	4.4851	3.9	(1,0,-1)
25.08	3.5512	1.1	(1,-1,0)
30.92	2.8921	100.0	(2,0,-1)
32.31	2.7711	1.2	(2,1,-2)
35.76	2.5111	33.6	(1,-1,1)
36.04	2.4920	16.4	(2,2,-2)
41.20	2.1911	1.3	(2,-1,-1)
51.47	1.7756	11.6	(2,-2,0)
51.68	1.7688	23.0	(3,1,-3)
61.26	1.5132	27.2	(3,-1,-2)
61.64	1.5048	13.4	(3,3,-4)
64.43	1.4461	11.6	(4,0,-2)
75.76	1.2555	3.6	(2,-2,2)
76.45	1.2460	1.8	(4,4,-4)
84.04	1.1517	5.5	(4,-2,-1)
84.37	1.1480	10.9	(5,1,-4)
86.71	1.1230	5.1	(3,-3,1)
86.87	1.1213	5.1	(4,0,-4)
87.37	1.1161	5.1	(5,3,-5)

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Energy Properties

Formation Energy/atom

0.09207

eV/atom

Energy/atom

-22.85329

eV/atom

Energy above Hull

0.0921

eV/atom

Uncorrected Energy

-6.2411

eV/atom

Volume/atom

31.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7506

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005970

μB/Å³

Elastic Properties

K_VRH

31.059

GPa

G_VRH

20.343

GPa

Young's Modulus E

50.092

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.527

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

2.023

Lame λ

17.497

GPa

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

0.660

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (5)

aaadbneq aaadomma aaadvzwl aaaespwh aaafbjkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985551

Reference Citation

The crystal structure and related material properties of CeY3 were obtained from the Materials Project database (MP-ID: mp-985551, 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_CeY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11972571
_cell_length_b   6.11972571
_cell_length_c   6.11972571
_cell_angle_alpha   131.54931962
_cell_angle_beta   131.54931962
_cell_angle_gamma   70.94176573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeY3
_chemical_formula_sum   'Ce1 Y3'
_cell_volume   125.70662059
_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  0.75000000  0.25000000  0.50000000  1.0
  Y  Y2  1  0.25000000  0.75000000  0.50000000  1.0
  Y  Y3  1  0.50000000  0.50000000  0.00000000  1.0

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