Ba3Ce

Traditional Materials TRA

MP-ID: mp-1183563 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3Ce

MP-ID

mp-1183563

Elements

Sites

Density

4.0432

g/cm³

Volume

453.49

Å³

Cell a

8.6876

Cell b

8.6876

Cell c

6.9380

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
23.65	3.7619	23.1	(2,0,-2,0)
25.68	3.4690	25.3	(0,0,0,2)
26.96	3.3070	100.0	(2,0,-2,1)
35.19	2.5502	16.5	(2,0,-2,2)
41.58	2.1719	20.4	(4,-2,-2,0)
46.07	1.9702	23.0	(2,0,-2,3)
48.39	1.8809	3.3	(4,0,-4,0)
49.52	1.8409	24.5	(4,-2,-2,2)
50.26	1.8154	17.5	(4,0,-4,1)
52.78	1.7345	3.4	(0,0,0,4)
55.58	1.6535	4.3	(4,0,-4,2)
58.61	1.5751	3.7	(2,0,-2,4)
63.78	1.4592	8.6	(4,0,-4,3)
65.67	1.4219	2.6	(6,-2,-4,0)
67.21	1.3929	14.4	(6,-2,-4,1)
69.33	1.3553	9.0	(4,-2,-2,4)
71.74	1.3156	4.0	(6,-2,-4,2)
72.62	1.3019	6.0	(2,0,-2,5)
74.40	1.2751	1.8	(4,0,-4,4)
75.87	1.2540	3.4	(6,0,-6,0)
79.06	1.2112	9.2	(6,-2,-4,3)
81.65	1.1793	5.6	(6,0,-6,2)
87.32	1.1166	3.8	(4,0,-4,5)
88.45	1.1053	1.2	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

0.30313

eV/atom

Energy/atom

-2.62034

eV/atom

Energy above Hull

0.3031

eV/atom

Uncorrected Energy

-2.6203

eV/atom

Volume/atom

56.69

Å³

c/a Ratio

0.7986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3919

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 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

0.521

Family

Binary Alloy

Matrix Element

Ba · 0.750

Related Tasks

Related computation task IDs (2)

aaadbphy aaadugke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183563

Reference Citation

The crystal structure and related material properties of Ba3Ce were obtained from the Materials Project database (MP-ID: mp-1183563, 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_Ba3Ce
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68763199
_cell_length_b   8.68763199
_cell_length_c   6.93801600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ce
_chemical_formula_sum   'Ba6 Ce2'
_cell_volume   453.49109222
_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  0.17159200  0.34318400  0.25000000  1.0
  Ba  Ba1  1  0.65681600  0.82840800  0.25000000  1.0
  Ba  Ba2  1  0.17159200  0.82840800  0.25000000  1.0
  Ba  Ba3  1  0.82840800  0.65681600  0.75000000  1.0
  Ba  Ba4  1  0.34318400  0.17159200  0.75000000  1.0
  Ba  Ba5  1  0.82840800  0.17159200  0.75000000  1.0
  Ce  Ce6  1  0.33333300  0.66666700  0.75000000  1.0
  Ce  Ce7  1  0.66666700  0.33333300  0.25000000  1.0

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