SrCe3

Traditional Materials TRA

MP-ID: mp-972286 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SrCe3

MP-ID

mp-972286

Elements

Sites

Density

6.2117

g/cm³

Volume

271.59

Å³

Cell a

7.3732

Cell b

7.3732

Cell c

5.7686

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
13.87	6.3854	9.4	(1,0,-1,0)
27.95	3.1927	23.6	(2,0,-2,0)
31.01	2.8843	25.5	(0,0,0,2)
32.04	2.7934	100.0	(2,0,-2,1)
34.11	2.6286	2.1	(1,0,-1,2)
37.26	2.4134	1.3	(3,-1,-2,0)
40.52	2.2264	4.4	(3,-1,-2,1)
42.23	2.1402	15.5	(2,0,-2,2)
45.42	1.9969	4.2	(3,0,-3,1)
49.23	1.8509	1.1	(3,-1,-2,2)
49.45	1.8433	17.7	(4,-2,-2,0)
55.81	1.6472	20.5	(2,0,-2,3)
57.75	1.5963	2.7	(4,0,-4,0)
59.52	1.5532	20.2	(4,-2,-2,2)
60.14	1.5385	13.7	(4,0,-4,1)
61.68	1.5039	1.3	(3,-1,-2,3)
63.51	1.4649	2.7	(5,-2,-3,0)
64.63	1.4421	3.1	(0,0,0,4)
65.41	1.4268	1.4	(3,0,-3,3)
67.00	1.3967	3.5	(4,0,-4,2)
69.39	1.3545	2.0	(5,-1,-4,1)
71.83	1.3143	3.2	(2,0,-2,4)
72.35	1.3061	3.6	(5,-2,-3,2)
76.38	1.2469	1.4	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

0.36016

eV/atom

Energy/atom

-26.55673

eV/atom

Energy above Hull

0.3602

eV/atom

Uncorrected Energy

-4.5120

eV/atom

Volume/atom

33.95

Å³

c/a Ratio

0.7824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028730

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 (3)

aaacdjdf aaadbhxv aaadvdff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972286

Reference Citation

The crystal structure and related material properties of SrCe3 were obtained from the Materials Project database (MP-ID: mp-972286, 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_SrCe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37317401
_cell_length_b   7.37317401
_cell_length_c   5.76857200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCe3
_chemical_formula_sum   'Sr2 Ce6'
_cell_volume   271.58633592
_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
  Sr  Sr0  1  0.33333300  0.66666700  0.75000000  1.0
  Sr  Sr1  1  0.66666700  0.33333300  0.25000000  1.0
  Ce  Ce2  1  0.15272100  0.30544200  0.25000000  1.0
  Ce  Ce3  1  0.69455800  0.84727900  0.25000000  1.0
  Ce  Ce4  1  0.15272100  0.84727900  0.25000000  1.0
  Ce  Ce5  1  0.84727900  0.69455800  0.75000000  1.0
  Ce  Ce6  1  0.30544200  0.15272100  0.75000000  1.0
  Ce  Ce7  1  0.84727900  0.15272100  0.75000000  1.0

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