CeAu

Traditional Materials TRA

MP-ID: mp-1018087 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeAu

MP-ID

mp-1018087

Elements

Sites

Density

10.4982

g/cm³

Volume

106.64

Å³

Cell a

3.9618

Cell b

4.7336

Cell c

6.0213

α Angle

90.00

β Angle

70.79

γ Angle

90.00

Space Group

Cmcm

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
15.58	5.6861	13.6	(0,0,1)
23.78	3.7413	6.0	(1,0,0)
23.78	3.7413	6.0	(1,0,1)
24.47	3.6380	2.7	(0,1,1)
30.45	2.9352	100.0	(1,1,0)
31.47	2.8430	33.8	(0,0,2)
32.70	2.7389	9.2	(1,0,-1)
36.88	2.4372	26.1	(0,1,2)
37.95	2.3707	48.5	(1,1,-1)
37.95	2.3707	48.5	(1,1,2)
38.02	2.3668	36.3	(0,2,0)
41.32	2.1851	2.6	(0,2,1)
45.34	2.0002	4.7	(1,2,0)
45.81	1.9809	21.5	(2,0,1)
46.01	1.9725	2.8	(1,0,-2)
46.01	1.9725	2.8	(1,0,3)
48.00	1.8954	3.4	(0,0,3)
50.15	1.8190	18.5	(0,2,2)
51.00	1.7908	2.6	(1,2,-1)
51.00	1.7908	2.6	(1,2,2)
51.97	1.7596	2.3	(0,1,3)
56.63	1.6253	6.5	(2,0,-1)
56.63	1.6253	6.5	(2,0,3)
60.20	1.5372	6.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.64050

eV/atom

Energy/atom

-5.24592

eV/atom

Energy above Hull

0.0154

eV/atom

Uncorrected Energy

-41.5152

eV/atom

Volume/atom

26.66

Å³

c/a Ratio

1.5198

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0366

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019100

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

0.614

Family

Binary Alloy

Matrix Element

Ce · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqzp aaaekzjw aaaeukyi aaafapkg aaafsbkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018087

Reference Citation

The crystal structure and related material properties of CeAu were obtained from the Materials Project database (MP-ID: mp-1018087, 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_CeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96183320
_cell_length_b   4.73360093
_cell_length_c   6.02124950
_cell_angle_alpha   90.00000000
_cell_angle_beta   70.79267056
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAu
_chemical_formula_sum   'Ce2 Au2'
_cell_volume   106.63510789
_cell_formula_units_Z   2
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  0.13524327  0.75000000  0.72951446  1.0
  Ce  Ce1  1  0.86475673  0.25000000  0.27048554  1.0
  Au  Au2  1  0.41195623  0.75000000  0.17608654  1.0
  Au  Au3  1  0.58804377  0.25000000  0.82391346  1.0

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