SmAu

传统材料 TRA

MP-ID: mp-999193 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmAu

MP-ID

mp-999193

Elements

Sites

Density

11.4963

g/cm³

Volume

100.34

Å³

Cell a

3.8390

Cell b

4.6920

Cell c

5.8918

α Angle

90.00

β Angle

70.99

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
15.91	5.5704	11.6	(0,0,1)
24.53	3.6296	9.7	(1,0,0)
24.81	3.5886	1.3	(0,1,1)
31.15	2.8709	100.0	(1,1,0)
32.14	2.7852	32.3	(0,0,2)
33.58	2.6691	11.3	(1,0,-1)
37.55	2.3950	28.1	(0,1,2)
38.37	2.3460	37.0	(0,2,0)
38.82	2.3200	90.2	(1,1,-1)
41.78	2.1621	2.2	(0,2,1)
46.07	1.9703	3.9	(1,2,0)
47.16	1.9271	2.7	(1,0,-2)
47.16	1.9271	2.7	(1,0,3)
47.36	1.9195	20.4	(2,0,1)
49.06	1.8568	2.5	(0,0,3)
50.89	1.7943	18.0	(0,2,2)
51.89	1.7621	3.3	(1,2,-1)
51.89	1.7621	3.3	(1,2,2)
53.04	1.7265	2.7	(0,1,3)
58.39	1.5805	6.0	(2,0,-1)
58.39	1.5805	6.0	(2,0,3)
61.95	1.4978	6.6	(2,1,-1)
61.95	1.4978	6.6	(2,1,3)
62.36	1.4891	2.4	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.83508

eV/atom

Energy/atom

-4.83131

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.0992

eV/atom

Volume/atom

25.08

Å³

c/a Ratio

1.5347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Sm · 0.500

Related Tasks

Related computation task IDs (5)

aaadmmjo aaaelwwy aaaeqxzr aaafasno aaafxieq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999193

Reference Citation

The crystal structure and related material properties of SmAu were obtained from the Materials Project database (MP-ID: mp-999193, 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_SmAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83899423
_cell_length_b   4.69199100
_cell_length_c   5.89180271
_cell_angle_alpha   90.00000000
_cell_angle_beta   70.98649793
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmAu
_chemical_formula_sum   'Sm2 Au2'
_cell_volume   100.33619743
_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
  Sm  Sm0  1  0.13751110  0.75000000  0.72497680  1.0
  Sm  Sm1  1  0.86248890  0.25000000  0.27502320  1.0
  Au  Au2  1  0.41300422  0.75000000  0.17399157  1.0
  Au  Au3  1  0.58699578  0.25000000  0.82600843  1.0

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