Ce3Cu

传统材料 TRA

MP-ID: mp-1006330 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ce3Cu

MP-ID

mp-1006330

Elements

Sites

Density

8.3307

g/cm³

Volume

96.45

Å³

Cell a

4.5861

Cell b

4.5861

Cell c

4.5861

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 14)

2θ	d (Å)	I	hkl
19.35	4.5861	6.2	(1,0,0)
27.51	3.2428	5.2	(1,1,0)
33.85	2.6478	100.0	(1,1,1)
39.29	2.2930	49.8	(2,0,0)
44.16	2.0510	3.0	(2,1,0)
48.63	1.8723	2.3	(2,1,1)
56.78	1.6214	33.6	(2,2,0)
60.57	1.5287	1.6	(3,0,0)
64.22	1.4502	1.1	(3,1,0)
67.77	1.3828	39.0	(3,1,1)
71.23	1.3239	11.2	(2,2,2)
77.95	1.2257	1.3	(3,2,1)
84.51	1.1465	5.4	(4,0,0)
87.75	1.1123	1.0	(3,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.17110

eV/atom

Energy/atom

-25.67107

eV/atom

Energy above Hull

0.2127

eV/atom

Uncorrected Energy

-5.3276

eV/atom

Volume/atom

24.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024590

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

0.580

Family

Binary Alloy

Matrix Element

Ce · 0.750

Related Tasks

Related computation task IDs (5)

aaadctgd aaadoatd aaadwdzz aaaevliz aaafsmlk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006330

Reference Citation

The crystal structure and related material properties of Ce3Cu were obtained from the Materials Project database (MP-ID: mp-1006330, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58605500
_cell_length_b   4.58605500
_cell_length_c   4.58605500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Cu
_chemical_formula_sum   'Ce3 Cu1'
_cell_volume   96.45345228
_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  0.50000000  0.50000000  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.50000000  1.0
  Ce  Ce2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link