BaCe3

Traditional Materials TRA

MP-ID: mp-1183525 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaCe3

MP-ID

mp-1183525

Elements

Sites

Density

6.9226

g/cm³

Volume

267.54

Å³

Cell a

7.2193

Cell b

7.2193

Cell c

5.9275

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
14.17	6.2521	23.0	(1,0,-1,0)
14.17	6.2521	11.5	(1,-1,0,0)
20.65	4.3015	5.4	(1,0,-1,1)
24.66	3.6097	1.2	(2,-1,-1,0)
28.55	3.1261	21.1	(2,0,-2,0)
28.55	3.1261	10.5	(2,-2,0,0)
30.15	2.9637	51.5	(0,0,0,2)
32.38	2.7651	100.0	(2,0,-2,1)
32.38	2.7651	50.0	(2,-2,0,1)
33.46	2.6781	8.6	(1,0,-1,2)
38.08	2.3631	5.7	(2,1,-3,0)
38.08	2.3631	11.5	(3,-1,-2,0)
41.12	2.1951	5.8	(3,-1,-2,1)
42.01	2.1508	22.2	(2,0,-2,2)
46.17	1.9661	27.5	(3,0,-3,1)
49.32	1.8477	5.4	(2,1,-3,2)
49.32	1.8477	10.9	(3,-1,-2,2)
50.57	1.8048	5.1	(2,2,-4,0)
50.57	1.8048	10.3	(4,-2,-2,0)
54.98	1.6702	33.1	(2,0,-2,3)
55.19	1.6643	4.3	(3,1,-4,1)
55.19	1.6643	8.6	(4,-1,-3,1)
59.11	1.5630	2.2	(4,0,-4,0)
59.11	1.5630	1.1	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

0.36762

eV/atom

Energy/atom

-4.56484

eV/atom

Energy above Hull

0.3676

eV/atom

Uncorrected Energy

-4.5648

eV/atom

Volume/atom

33.44

Å³

c/a Ratio

0.8211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4475

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001670

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 (2)

aaadvgjc aaaefpnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183525

Reference Citation

The crystal structure and related material properties of BaCe3 were obtained from the Materials Project database (MP-ID: mp-1183525, 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_BaCe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21930703
_cell_length_b   7.21930703
_cell_length_c   5.92746600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCe3
_chemical_formula_sum   'Ba2 Ce6'
_cell_volume   267.54125896
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.75000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.25000000  1.0
  Ce  Ce2  1  0.13351600  0.26703100  0.25000000  1.0
  Ce  Ce3  1  0.73296900  0.86648400  0.25000000  1.0
  Ce  Ce4  1  0.13351600  0.86648400  0.25000000  1.0
  Ce  Ce5  1  0.86648400  0.73296900  0.75000000  1.0
  Ce  Ce6  1  0.26703100  0.13351600  0.75000000  1.0
  Ce  Ce7  1  0.86648400  0.13351600  0.75000000  1.0

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