CeCu

Traditional Materials TRA

MP-ID: mp-636198 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CeCu

MP-ID

mp-636198

Elements

Sites

Density

7.4368

g/cm³

Volume

181.90

Å³

Cell a

4.1997

Cell b

6.1486

Cell c

7.0443

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
19.16	4.6323	2.2	(0,1,1)
25.69	3.4679	37.9	(1,1,0)
28.69	3.1113	43.7	(1,1,1)
29.05	3.0743	1.1	(0,2,0)
29.22	3.0562	32.7	(0,1,2)
31.76	2.8177	85.0	(0,2,1)
33.20	2.6987	100.0	(1,0,2)
36.36	2.4712	57.8	(1,1,2)
38.47	2.3398	97.6	(1,2,1)
38.88	2.3161	3.1	(0,2,2)
41.15	2.1936	35.8	(0,1,3)
43.08	2.0998	44.4	(2,0,0)
44.68	2.0281	2.0	(1,2,2)
46.13	1.9679	2.4	(0,3,1)
46.72	1.9443	4.9	(1,1,3)
48.80	1.8661	2.7	(0,2,3)
51.27	1.7820	27.4	(1,3,1)
52.90	1.7307	12.6	(2,1,2)
53.75	1.7053	16.3	(1,2,3)
54.18	1.6930	18.3	(0,1,4)
54.50	1.6837	36.4	(2,2,1)
56.37	1.6322	11.9	(1,3,2)
56.68	1.6241	3.9	(1,0,4)
58.81	1.5702	9.1	(1,1,4)

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Energy Properties

Formation Energy/atom

0.01693

eV/atom

Energy/atom

-20.82679

eV/atom

Energy above Hull

0.1001

eV/atom

Uncorrected Energy

-5.0473

eV/atom

Volume/atom

22.74

Å³

c/a Ratio

1.6774

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8450

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.557

Family

Binary Alloy

Matrix Element

Ce · 0.500

Related Tasks

Related computation task IDs (5)

aaadndzv aaadsvjx aaaeaavq aaaeubev aaafxczj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636198

Reference Citation

The crystal structure and related material properties of CeCu were obtained from the Materials Project database (MP-ID: mp-636198, 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_CeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19966200
_cell_length_b   6.14862600
_cell_length_c   7.04431700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCu
_chemical_formula_sum   'Ce4 Cu4'
_cell_volume   181.89941702
_cell_formula_units_Z   4
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  0.35369900  0.33247900  1.0
  Ce  Ce1  1  0.25000000  0.85369900  0.16752100  1.0
  Ce  Ce2  1  0.25000000  0.64630100  0.66752100  1.0
  Ce  Ce3  1  0.75000000  0.14630100  0.83247900  1.0
  Cu  Cu4  1  0.25000000  0.10505100  0.54065600  1.0
  Cu  Cu5  1  0.75000000  0.89494900  0.45934400  1.0
  Cu  Cu6  1  0.25000000  0.39494900  0.04065600  1.0
  Cu  Cu7  1  0.75000000  0.60505100  0.95934400  1.0

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