Sm7Pd3

传统材料 TRA

MP-ID: mp-1105892 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Sm7Pd3

MP-ID

mp-1105892

Elements

Sites

Density

7.9974

g/cm³

Volume

569.66

Å³

Cell a

6.4552

Cell b

10.0835

Cell c

10.0835

α Angle

119.78

β Angle

90.00

γ Angle

90.00

Space Group

P6_3mc

Point Group

6mm

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
10.11	8.7517	1.4	(0,0,0,1)
17.07	5.1949	8.7	(1,1,-2,0)
17.09	5.1889	4.3	(1,1,-2,-1)
17.53	5.0584	3.0	(0,1,-1,1)
17.59	5.0417	5.9	(0,1,-1,-2)
26.93	3.3110	10.1	(0,2,-2,1)
26.99	3.3032	10.0	(0,1,-1,-3)
27.03	3.2985	9.8	(0,3,-3,-2)
27.64	3.2276	8.7	(2,0,-2,0)
29.50	3.0282	80.5	(2,1,-3,0)
29.51	3.0270	40.1	(2,1,-3,-1)
30.34	2.9460	86.8	(1,2,-3,1)
30.40	2.9405	86.3	(1,3,-4,-1)
30.43	2.9373	86.3	(1,3,-4,-2)
30.65	2.9172	31.2	(0,3,-3,0)
30.75	2.9077	15.5	(0,3,-3,-3)
32.92	2.7209	8.3	(2,1,-3,1)
32.95	2.7183	16.4	(2,2,-4,-1)
33.72	2.6584	100.0	(1,3,-4,0)
33.81	2.6511	49.7	(1,-3,2,3)
34.53	2.5975	94.5	(2,2,-4,0)
34.57	2.5945	46.8	(2,2,-4,-2)
35.49	2.5292	40.5	(0,2,-2,2)
35.61	2.5209	80.0	(0,2,-2,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.53010

eV/atom

Energy/atom

-28.23129

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-5.3704

eV/atom

Volume/atom

28.48

Å³

c/a Ratio

1.5621

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Binary Alloy

Matrix Element

Sm · 0.700

Related Tasks

Related computation task IDs (1)

aaaeckpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105892

Reference Citation

The crystal structure and related material properties of Sm7Pd3 were obtained from the Materials Project database (MP-ID: mp-1105892, 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_Sm7Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45518500
_cell_length_b   10.08351730
_cell_length_c   10.08351730
_cell_angle_alpha   119.78182207
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm7Pd3
_chemical_formula_sum   'Sm14 Pd6'
_cell_volume   569.65777166
_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  0.44855100  0.33341700  0.66658300  1.0
  Sm  Sm1  1  0.94855100  0.66658300  0.33341700  1.0
  Sm  Sm2  1  0.24607200  0.12651300  0.87348700  1.0
  Sm  Sm3  1  0.24554700  0.74706500  0.87354400  1.0
  Sm  Sm4  1  0.24554700  0.12645600  0.25293500  1.0
  Sm  Sm5  1  0.74607200  0.87348700  0.12651300  1.0
  Sm  Sm6  1  0.74554700  0.25293500  0.12645600  1.0
  Sm  Sm7  1  0.74554700  0.87354400  0.74706500  1.0
  Sm  Sm8  1  0.44596500  0.53779000  0.46221000  1.0
  Sm  Sm9  1  0.44518800  0.92478100  0.46238600  1.0
  Sm  Sm10  1  0.44518800  0.53761400  0.07521900  1.0
  Sm  Sm11  1  0.94596500  0.46221000  0.53779000  1.0
  Sm  Sm12  1  0.94518800  0.07521900  0.53761400  1.0
  Sm  Sm13  1  0.94518800  0.46238600  0.92478100  1.0
  Pd  Pd14  1  0.19030500  0.81094400  0.18905600  1.0
  Pd  Pd15  1  0.19031900  0.37795600  0.18894700  1.0
  Pd  Pd16  1  0.19031900  0.81105300  0.62204400  1.0
  Pd  Pd17  1  0.69030500  0.18905600  0.81094400  1.0
  Pd  Pd18  1  0.69031900  0.62204400  0.81105300  1.0
  Pd  Pd19  1  0.69031900  0.18894700  0.37795600  1.0

Get direct link