CeCu5

Traditional Materials TRA

MP-ID: mp-761 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

CeCu5

MP-ID

mp-761

Elements

Sites

Density

8.4186

g/cm³

Volume

90.31

Å³

Cell a

5.0626

Cell b

5.0626

Cell c

4.0686

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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
21.84	4.0686	11.2	(0,0,0,1)
29.96	2.9823	40.7	(1,-1,0,1)
29.96	2.9823	40.7	(1,0,-1,1)
29.96	2.9823	40.7	(0,1,-1,1)
35.46	2.5313	29.2	(2,-1,-1,0)
35.46	2.5313	29.2	(1,-2,1,0)
35.46	2.5313	29.2	(1,1,-2,0)
41.18	2.1922	34.0	(2,-2,0,0)
41.18	2.1922	34.0	(2,0,-2,0)
41.18	2.1922	34.0	(0,2,-2,0)
42.04	2.1493	100.0	(2,-1,-1,1)
42.04	2.1493	100.0	(1,-2,1,1)
42.04	2.1493	100.0	(1,1,-2,1)
44.54	2.0343	82.3	(0,0,0,2)
47.09	1.9299	10.8	(2,-2,0,1)
47.09	1.9299	10.8	(2,0,-2,1)
47.09	1.9299	10.8	(0,2,-2,1)
58.18	1.5857	13.5	(2,-1,-1,2)
58.18	1.5857	13.5	(1,-2,1,2)
58.18	1.5857	13.5	(1,1,-2,2)
60.31	1.5347	5.6	(3,-2,-1,1)
60.31	1.5347	5.6	(2,-3,1,1)
60.31	1.5347	5.6	(3,-1,-2,1)
60.31	1.5347	5.6	(1,-3,2,1)

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Energy Properties

Formation Energy/atom

-0.10423

eV/atom

Energy/atom

-14.28333

eV/atom

Energy above Hull

0.0027

eV/atom

Uncorrected Energy

-14.2833

eV/atom

Volume/atom

15.05

Å³

c/a Ratio

0.8037

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0522

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.011650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.876

Family

Cu-based Alloy

Matrix Element

Cu · 0.833

Related Tasks

Related computation task IDs (5)

aaadmwqq aaadreay aaaekxpd aaaeumgu aaafihud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761

Reference Citation

The crystal structure and related material properties of CeCu5 were obtained from the Materials Project database (MP-ID: mp-761, 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_CeCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06263116
_cell_length_b   5.06262976
_cell_length_c   4.06861800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00006887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCu5
_chemical_formula_sum   'Ce1 Cu5'
_cell_volume   90.30872317
_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
  Cu  Cu1  1  -0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.33333400  0.66666700  0.00000000  1.0
  Cu  Cu3  1  0.66666600  0.33333300  -0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0

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