CeCo5

Traditional Materials TRA

MP-ID: mp-764 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

CeCo5

MP-ID

mp-764

Elements

Sites

Density

8.7032

g/cm³

Volume

82.95

Å³

Cell a

4.8797

Cell b

4.8797

Cell c

4.0227

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
22.10	4.0227	16.3	(0,0,0,1)
30.68	2.9137	95.8	(1,-1,0,1)
30.68	2.9137	47.9	(1,0,-1,1)
36.84	2.4399	30.7	(1,-2,1,0)
36.84	2.4399	30.7	(2,-1,-1,0)
36.84	2.4399	30.7	(1,1,-2,0)
42.80	2.1130	34.1	(2,-2,0,0)
42.80	2.1130	34.1	(0,2,-2,0)
42.80	2.1130	34.1	(2,0,-2,0)
43.37	2.0861	100.0	(1,-2,1,1)
43.38	2.0861	100.0	(2,-1,-1,1)
43.38	2.0861	100.0	(1,1,-2,1)
45.07	2.0114	84.8	(0,0,0,2)
48.68	1.8706	7.3	(2,-2,0,1)
48.68	1.8706	7.3	(0,2,-2,1)
48.68	1.8706	7.3	(2,0,-2,1)
59.57	1.5520	14.6	(1,-2,1,2)
59.57	1.5520	14.6	(2,-1,-1,2)
59.57	1.5520	14.6	(1,1,-2,2)
62.57	1.4845	6.2	(2,-3,1,1)
62.57	1.4845	6.2	(1,-3,2,1)
62.57	1.4845	6.2	(3,-2,-1,1)
62.57	1.4845	6.2	(1,2,-3,1)
62.57	1.4845	6.2	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.08813

eV/atom

Energy/atom

-7.02213

eV/atom

Energy above Hull

0.0290

eV/atom

Uncorrected Energy

-16.2043

eV/atom

Volume/atom

13.83

Å³

c/a Ratio

0.8244

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5375

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.078810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

0.858

Family

Co-based Alloy

Matrix Element

Co · 0.833

Related Tasks

Related computation task IDs (5)

aaadmsaq aaadrzep aaaelbxl aaaeuori aaafwxlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764

Reference Citation

The crystal structure and related material properties of CeCo5 were obtained from the Materials Project database (MP-ID: mp-764, 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_CeCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87972855
_cell_length_b   4.87974116
_cell_length_c   4.02270156
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00011070
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCo5
_chemical_formula_sum   'Ce1 Co5'
_cell_volume   82.95458804
_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
  Co  Co1  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.33331041  0.66665721  0.00000000  1.0
  Co  Co3  1  0.66668959  0.33334279  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.50000000  1.0

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