Ce3Br

Traditional Materials TRA

MP-ID: mp-984727 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ce3Br

MP-ID

mp-984727

Elements

Sites

Density

8.6751

g/cm³

Volume

95.76

Å³

Cell a

4.5750

Cell b

4.5750

Cell c

4.5750

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 10)

2θ	d (Å)	I	hkl
19.40	4.5750	3.8	(1,0,0)
27.57	3.2350	3.3	(1,1,0)
33.94	2.6414	100.0	(1,1,1)
39.39	2.2875	49.7	(2,0,0)
44.27	2.0460	1.9	(2,1,0)
48.76	1.8677	1.5	(2,1,1)
56.93	1.6175	33.7	(2,2,0)
67.96	1.3794	39.4	(3,1,1)
71.43	1.3207	11.4	(2,2,2)
84.76	1.1437	5.5	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.35460

eV/atom

Energy/atom

-5.21655

eV/atom

Energy above Hull

0.4132

eV/atom

Uncorrected Energy

-5.0831

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0911

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

Ce · 0.750

Related Tasks

Related computation task IDs (5)

aaadnwst aaadvzsw aaadyhsl aaaethxq aaafxesn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984727

Reference Citation

The crystal structure and related material properties of Ce3Br were obtained from the Materials Project database (MP-ID: mp-984727, 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_Ce3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57496200
_cell_length_b   4.57496200
_cell_length_c   4.57496200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Br
_chemical_formula_sum   'Ce3 Br1'
_cell_volume   95.75522330
_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  0.50000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.00000000  0.50000000  0.00000000  1.0
  Ce  Ce2  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br3  1  0.50000000  0.50000000  0.50000000  1.0

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