Ce5Sn3

传统材料 TRA

MP-ID: mp-1105843 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce5Sn3

MP-ID

mp-1105843

Elements

Sites

Density

6.7432

g/cm³

Volume

520.44

Å³

Cell a

6.8117

Cell b

9.3813

Cell c

9.3984

α Angle

119.94

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

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
10.86	8.1442	4.2	(0,0,1)
10.88	8.1294	8.3	(0,1,0)
21.83	4.0721	2.6	(0,0,2)
21.87	4.0647	5.2	(0,2,0)
26.16	3.4059	32.3	(2,0,0)
28.40	3.1422	9.3	(2,0,1)
28.41	3.1413	18.7	(2,1,0)
29.02	3.0774	16.5	(0,1,2)
29.04	3.0750	16.6	(0,2,1)
29.08	3.0710	16.4	(0,3,-1)
31.91	2.8045	55.6	(1,1,2)
31.93	2.8027	55.7	(1,2,1)
31.97	2.7996	55.3	(1,3,-1)
32.47	2.7577	100.0	(2,1,1)
32.49	2.7560	49.9	(2,2,-1)
33.00	2.7147	30.7	(0,0,3)
33.06	2.7098	61.1	(0,3,0)
34.33	2.6125	3.6	(2,0,2)
34.35	2.6106	7.0	(2,2,0)
39.92	2.2585	1.8	(0,1,3)
39.96	2.2559	1.8	(0,3,1)
40.01	2.2537	1.8	(0,4,-1)
40.62	2.2212	5.8	(1,2,2)
40.69	2.2176	2.9	(1,4,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.48126

eV/atom

Energy/atom

-5.69544

eV/atom

Energy above Hull

0.0486

eV/atom

Uncorrected Energy

-5.6954

eV/atom

Volume/atom

32.53

Å³

c/a Ratio

1.3797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.6149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Binary Alloy

Matrix Element

Ce · 0.625

Related Tasks

Related computation task IDs (1)

aaaeiudw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105843

Reference Citation

The crystal structure and related material properties of Ce5Sn3 were obtained from the Materials Project database (MP-ID: mp-1105843, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce5Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81172500
_cell_length_b   9.38127000
_cell_length_c   9.39842326
_cell_angle_alpha   119.93964382
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce5Sn3
_chemical_formula_sum   'Ce10 Sn6'
_cell_volume   520.43702472
_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  0.50000000  0.33337500  0.66674900  1.0
  Ce  Ce1  1  0.50000000  0.66662500  0.33325100  1.0
  Ce  Ce2  1  0.00000000  0.66662500  0.33325100  1.0
  Ce  Ce3  1  0.00000000  0.33337500  0.66674900  1.0
  Ce  Ce4  1  0.75000000  0.25068900  0.00000000  1.0
  Ce  Ce5  1  0.75000000  0.74925300  0.74923400  1.0
  Ce  Ce6  1  0.75000000  0.00001900  0.25076600  1.0
  Ce  Ce7  1  0.25000000  0.74931100  0.00000000  1.0
  Ce  Ce8  1  0.25000000  0.25074700  0.25076600  1.0
  Ce  Ce9  1  0.25000000  0.99998100  0.74923400  1.0
  Sn  Sn10  1  0.75000000  0.61024800  0.00000000  1.0
  Sn  Sn11  1  0.75000000  0.38994100  0.39007400  1.0
  Sn  Sn12  1  0.75000000  0.99986700  0.60992600  1.0
  Sn  Sn13  1  0.25000000  0.38975200  0.00000000  1.0
  Sn  Sn14  1  0.25000000  0.61005900  0.60992600  1.0
  Sn  Sn15  1  0.25000000  0.00013300  0.39007400  1.0

Get direct link