CeSm3

传统材料 TRA

MP-ID: mp-1006246 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CeSm3

MP-ID

mp-1006246

Elements

Sites

Density

7.5089

g/cm³

Volume

130.74

Å³

Cell a

5.0754

Cell b

5.0754

Cell c

5.0754

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 8)

2θ	d (Å)	I	hkl
30.51	2.9303	100.0	(1,1,1)
35.37	2.5377	50.6	(2,0,0)
50.89	1.7944	36.0	(2,2,0)
60.50	1.5303	42.8	(3,1,1)
63.50	1.4651	12.3	(2,2,2)
74.83	1.2688	5.7	(4,0,0)
82.92	1.1644	17.6	(3,3,1)
85.58	1.1349	16.4	(4,2,0)

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Energy Properties

Formation Energy/atom

0.07793

eV/atom

Energy/atom

-29.93192

eV/atom

Energy above Hull

0.0779

eV/atom

Uncorrected Energy

-4.9443

eV/atom

Volume/atom

32.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8618

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadomis aaadutxj aaaecnwp aaaesnrg aaafbofl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006246

Reference Citation

The crystal structure and related material properties of CeSm3 were obtained from the Materials Project database (MP-ID: mp-1006246, 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_CeSm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07537900
_cell_length_b   5.07537900
_cell_length_c   5.07537900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSm3
_chemical_formula_sum   'Ce1 Sm3'
_cell_volume   130.73908321
_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  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.00000000  0.50000000  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.00000000  0.50000000  1.0
  Sm  Sm3  1  0.50000000  0.50000000  0.00000000  1.0

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