Ce3Dy

传统材料 TRA

MP-ID: mp-985557 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ce3Dy

MP-ID

mp-985557

Elements

Sites

Density

8.3698

g/cm³

Volume

115.64

Å³

Cell a

5.9885

Cell b

5.9885

Cell c

5.9885

α Angle

132.18

β Angle

132.18

γ Angle

69.95

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 24)

2θ	d (Å)	I	hkl
31.81	2.8127	100.0	(1,1,-2)
31.81	2.8127	100.0	(2,0,-1)
36.63	2.4535	34.2	(2,2,-2)
37.04	2.4272	33.2	(1,-1,1)
37.04	2.4272	33.2	(1,-1,-1)
53.07	1.7255	47.2	(3,1,-3)
53.38	1.7163	11.6	(0,0,2)
53.38	1.7163	11.6	(2,-2,0)
62.94	1.4766	14.1	(3,3,-4)
62.94	1.4766	14.1	(4,2,-3)
63.50	1.4651	13.7	(0,2,-3)
63.50	1.4651	27.4	(1,-3,2)
63.50	1.4651	13.7	(3,-1,-2)
66.48	1.4064	11.9	(2,2,-4)
66.48	1.4064	11.9	(4,0,-2)
77.87	1.2268	3.8	(4,4,-4)
78.88	1.2136	3.7	(2,-2,2)
78.88	1.2136	3.7	(2,-2,-2)
87.06	1.1194	11.8	(2,4,-5)
87.06	1.1194	11.8	(4,2,-5)
87.55	1.1143	5.8	(1,1,-4)
87.55	1.1143	5.8	(4,-2,-1)
89.52	1.0949	5.6	(3,5,-5)
89.52	1.0949	5.6	(5,3,-5)

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Energy Properties

Formation Energy/atom

0.09504

eV/atom

Energy/atom

-31.03088

eV/atom

Energy above Hull

0.0950

eV/atom

Uncorrected Energy

-5.5065

eV/atom

Volume/atom

28.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2424

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.578

Family

Binary Alloy

Matrix Element

Ce · 0.750

Related Tasks

Related computation task IDs (5)

aaadbswu aaadopjm aaadurub aaaeslup aaafbnwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985557

Reference Citation

The crystal structure and related material properties of Ce3Dy were obtained from the Materials Project database (MP-ID: mp-985557, 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_Ce3Dy
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98847096
_cell_length_b   5.98847096
_cell_length_c   5.98847137
_cell_angle_alpha   132.17880139
_cell_angle_beta   132.17879093
_cell_angle_gamma   69.94677843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Dy
_chemical_formula_sum   'Ce3 Dy1'
_cell_volume   115.63513178
_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  0.75000000  0.25000000  0.50000000  1.0
  Ce  Ce1  1  0.25000000  0.75000000  0.50000000  1.0
  Ce  Ce2  1  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy3  1  0.00000000  0.00000000  0.00000000  1.0

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