CeY3

传统材料 TRA

MP-ID: mp-1006351 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeY3

MP-ID

mp-1006351

Elements

Sites

Density

5.2809

g/cm³

Volume

255.85

Å³

Cell a

7.1972

Cell b

7.1972

Cell c

5.7034

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
14.21	6.2330	1.5	(1,0,-1,0)
21.11	4.2077	4.0	(1,0,-1,1)
24.74	3.5986	1.2	(2,-1,-1,0)
28.64	3.1165	23.8	(2,0,-2,0)
31.37	2.8517	25.0	(0,0,0,2)
32.75	2.7348	100.0	(2,0,-2,1)
40.36	2.2350	1.1	(2,-1,-1,2)
41.47	2.1774	1.4	(3,-1,-2,1)
42.99	2.1038	15.5	(2,0,-2,2)
50.74	1.7993	6.3	(2,2,-4,0)
50.74	1.7993	12.6	(4,-2,-2,0)
56.72	1.6230	20.2	(2,0,-2,3)
59.30	1.5582	2.0	(4,0,-4,0)
60.88	1.5217	7.2	(2,2,-4,2)
60.88	1.5217	14.4	(4,-2,-2,2)
61.71	1.5032	15.5	(4,0,-4,1)
65.46	1.4258	2.9	(0,0,0,4)
68.64	1.3674	3.7	(4,0,-4,2)
72.97	1.2966	2.1	(2,0,-2,4)
72.97	1.2966	1.0	(2,-2,0,4)
79.54	1.2052	7.4	(4,0,-4,3)
81.76	1.1779	1.5	(6,-2,-4,0)
83.87	1.1536	4.3	(4,2,-6,1)
83.87	1.1536	8.6	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

0.07523

eV/atom

Energy/atom

-22.87013

eV/atom

Energy above Hull

0.0752

eV/atom

Uncorrected Energy

-6.2579

eV/atom

Volume/atom

31.98

Å³

c/a Ratio

0.7924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7903

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.671

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (3)

aaadmhmq aaadvgso aaadxczm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006351

Reference Citation

The crystal structure and related material properties of CeY3 were obtained from the Materials Project database (MP-ID: mp-1006351, 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   7.19720133
_cell_length_b   7.19720133
_cell_length_c   5.70336900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999388
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeY3
_chemical_formula_sum   'Ce2 Y6'
_cell_volume   255.85236328
_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
  Ce  Ce0  1  0.33333300  0.66666700  0.75000000  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.25000000  1.0
  Y  Y2  1  0.16633800  0.33267500  0.25000000  1.0
  Y  Y3  1  0.66732500  0.83366200  0.25000000  1.0
  Y  Y4  1  0.16633800  0.83366200  0.25000000  1.0
  Y  Y5  1  0.83366200  0.66732500  0.75000000  1.0
  Y  Y6  1  0.33267500  0.16633800  0.75000000  1.0
  Y  Y7  1  0.83366200  0.16633800  0.75000000  1.0

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