Sm3Cr

传统材料 TRA

MP-ID: mp-978825 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm3Cr

MP-ID

mp-978825

Elements

Sites

Density

7.2381

g/cm³

Volume

115.41

Å³

Cell a

6.0285

Cell b

6.0285

Cell c

6.0285

α Angle

132.90

β Angle

132.90

γ Angle

68.80

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 23)

2θ	d (Å)	I	hkl
17.83	4.9741	3.6	(1,1,-1)
20.49	4.3354	10.4	(1,0,-1)
26.16	3.4061	2.9	(1,-1,0)
31.84	2.8103	100.0	(2,0,-1)
32.79	2.7314	3.3	(2,1,-2)
36.12	2.4871	17.8	(2,2,-2)
37.34	2.4085	32.5	(1,-1,1)
41.66	2.1677	1.8	(2,0,-2)
42.96	2.1054	3.3	(2,-1,-1)
45.14	2.0086	1.4	(3,1,-2)
49.57	1.8390	1.1	(3,2,-3)
50.52	1.8065	2.1	(3,0,-2)
52.92	1.7302	23.6	(3,1,-3)
53.83	1.7030	11.2	(2,-2,0)
62.28	1.4908	14.3	(3,3,-4)
63.67	1.4616	1.1	(4,1,-3)
63.92	1.4565	26.5	(3,-1,-2)
66.55	1.4052	11.7	(4,0,-2)
76.62	1.2435	1.9	(4,4,-4)
79.61	1.2042	3.5	(2,-2,2)
86.83	1.1217	11.5	(5,1,-4)
88.29	1.1069	5.6	(4,-2,-1)
88.49	1.1049	5.6	(5,3,-5)

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Energy Properties

Formation Energy/atom

0.35880

eV/atom

Energy/atom

-25.70923

eV/atom

Energy above Hull

0.3588

eV/atom

Uncorrected Energy

-5.5934

eV/atom

Volume/atom

28.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3368

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028910

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

0.521

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadcdyf aaadpffd aaadvzaj aaaesmpg aaafbdtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978825

Reference Citation

The crystal structure and related material properties of Sm3Cr were obtained from the Materials Project database (MP-ID: mp-978825, 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_Sm3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02853033
_cell_length_b   6.02853033
_cell_length_c   6.02853033
_cell_angle_alpha   132.90477916
_cell_angle_beta   132.90477916
_cell_angle_gamma   68.80372603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Cr
_chemical_formula_sum   'Sm3 Cr1'
_cell_volume   115.41327962
_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
  Sm  Sm0  1  0.75000000  0.25000000  0.50000000  1.0
  Sm  Sm1  1  0.25000000  0.75000000  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0

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