CeSm3

Traditional Materials TRA

MP-ID: mp-1184003 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeSm3

MP-ID

mp-1184003

Elements

Sites

Density

7.4592

g/cm³

Volume

263.22

Å³

Cell a

7.2024

Cell b

7.2024

Cell c

5.8591

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
28.62	3.1188	34.9	(2,0,-2,0)
30.51	2.9295	39.4	(0,0,0,2)
32.52	2.7530	50.0	(2,-2,0,1)
32.52	2.7530	100.0	(2,0,-2,1)
42.33	2.1353	24.2	(2,0,-2,2)
50.70	1.8006	19.1	(4,-2,-2,0)
50.70	1.8006	9.6	(2,2,-4,0)
55.52	1.6553	32.8	(2,0,-2,3)
59.26	1.5594	1.5	(4,-4,0,0)
59.26	1.5594	3.0	(4,0,-4,0)
60.34	1.5340	34.0	(4,-2,-2,2)
61.54	1.5069	8.0	(4,-4,0,1)
61.54	1.5069	16.0	(4,0,-4,1)
63.51	1.4648	4.9	(0,0,0,4)
68.12	1.3765	2.0	(4,-4,0,2)
68.12	1.3765	3.9	(4,0,-4,2)
71.11	1.3258	1.7	(2,-2,0,4)
71.11	1.3258	3.5	(2,0,-2,4)
78.49	1.2186	4.0	(4,-4,0,3)
78.49	1.2186	7.9	(4,0,-4,3)
81.69	1.1788	1.2	(6,-4,-2,0)
81.69	1.1788	1.2	(6,-2,-4,0)
81.69	1.1788	1.2	(4,2,-6,0)
83.69	1.1556	13.6	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

0.08991

eV/atom

Energy/atom

-29.91994

eV/atom

Energy above Hull

0.0899

eV/atom

Uncorrected Energy

-4.9323

eV/atom

Volume/atom

32.90

Å³

c/a Ratio

0.8135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2292

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 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

0.661

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (4)

aaadmhbl aaadvfxa aaaefudz aaaepkym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184003

Reference Citation

The crystal structure and related material properties of CeSm3 were obtained from the Materials Project database (MP-ID: mp-1184003, 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_CeSm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20243503
_cell_length_b   7.20243503
_cell_length_c   5.85908900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSm3
_chemical_formula_sum   'Ce2 Sm6'
_cell_volume   263.22030252
_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  0.33333300  0.66666700  0.75000000  1.0
  Ce  Ce1  1  0.66666700  0.33333300  0.25000000  1.0
  Sm  Sm2  1  0.16641000  0.33282000  0.25000000  1.0
  Sm  Sm3  1  0.66718000  0.83359000  0.25000000  1.0
  Sm  Sm4  1  0.16641000  0.83359000  0.25000000  1.0
  Sm  Sm5  1  0.83359000  0.66718000  0.75000000  1.0
  Sm  Sm6  1  0.33282000  0.16641000  0.75000000  1.0
  Sm  Sm7  1  0.83359000  0.16641000  0.75000000  1.0

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