YbSm3

Traditional Materials TRA

MP-ID: mp-981364 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YbSm3

MP-ID

mp-981364

Elements

Sites

Density

7.7338

g/cm³

Volume

268.01

Å³

Cell a

7.3346

Cell b

7.3346

Cell c

5.7527

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 19)

2θ	d (Å)	I	hkl
28.10	3.1760	23.7	(2,0,-2,0)
31.09	2.8764	24.4	(0,0,0,2)
32.19	2.7804	100.0	(2,0,-2,1)
42.40	2.1320	15.7	(2,0,-2,2)
49.72	1.8337	19.8	(4,-2,-2,0)
56.02	1.6416	20.8	(2,0,-2,3)
58.09	1.5880	3.1	(4,0,-4,0)
59.81	1.5462	22.8	(4,-2,-2,2)
60.48	1.5307	16.5	(4,0,-4,1)
64.83	1.4382	3.0	(0,0,0,4)
67.36	1.3902	4.0	(4,0,-4,2)
72.09	1.3101	3.3	(2,0,-2,4)
78.15	1.2231	2.6	(4,-4,0,3)
78.15	1.2231	5.2	(4,0,-4,3)
79.91	1.2004	2.5	(6,-2,-4,0)
82.00	1.1751	13.9	(6,-2,-4,1)
85.88	1.1316	5.6	(4,-2,-2,4)
85.88	1.1316	2.8	(2,2,-4,4)
88.20	1.1078	4.0	(6,-2,-4,2)

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Energy Properties

Formation Energy/atom

0.00650

eV/atom

Energy/atom

-31.42553

eV/atom

Energy above Hull

0.0083

eV/atom

Uncorrected Energy

-31.4255

eV/atom

Volume/atom

33.50

Å³

c/a Ratio

0.7843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5939

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

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

0.636

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (2)

aaadtwdv aaahbamw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981364

Reference Citation

The crystal structure and related material properties of YbSm3 were obtained from the Materials Project database (MP-ID: mp-981364, 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_YbSm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33460873
_cell_length_b   7.33460873
_cell_length_c   5.75269375
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSm3
_chemical_formula_sum   'Yb2 Sm6'
_cell_volume   268.01294845
_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
  Yb  Yb0  1  0.33333300  0.66666700  0.75000000  1.0
  Yb  Yb1  1  0.66666700  0.33333300  0.25000000  1.0
  Sm  Sm2  1  0.16835200  0.33670301  0.25000000  1.0
  Sm  Sm3  1  0.66329699  0.83164800  0.25000000  1.0
  Sm  Sm4  1  0.16835200  0.83164800  0.25000000  1.0
  Sm  Sm5  1  0.83164800  0.66329699  0.75000000  1.0
  Sm  Sm6  1  0.33670301  0.16835200  0.75000000  1.0
  Sm  Sm7  1  0.83164800  0.16835200  0.75000000  1.0

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