SmRe2(SiMo)2

高熵材料 HEA

MP-ID: mp-3293905 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

SmRe2(SiMo)2

MP-ID

mp-3293905

Elements

Sites

Density

10.8768

g/cm³

Volume

235.36

Å³

Cell a

8.0038

Cell b

6.9268

Cell c

4.2452

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

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
16.93	5.2377	28.0	(1,1,0)
23.72	3.7504	30.1	(1,0,1)
24.60	3.6196	4.0	(0,1,1)
25.72	3.4634	27.1	(0,2,0)
27.04	3.2980	49.7	(1,1,1)
28.07	3.1786	7.6	(1,2,0)
33.38	2.6844	76.8	(2,1,1)
34.24	2.6189	2.8	(2,2,0)
35.27	2.5444	82.9	(1,2,1)
36.08	2.4896	98.3	(3,1,0)
40.47	2.2289	100.0	(2,2,1)
40.67	2.2185	13.7	(1,3,0)
42.07	2.1476	12.4	(3,1,1)
42.59	2.1226	62.6	(0,0,2)
42.78	2.1136	2.5	(3,2,0)
44.68	2.0284	2.0	(0,3,1)
45.32	2.0009	7.1	(4,0,0)
45.35	1.9999	9.0	(2,3,0)
46.14	1.9672	4.3	(1,1,2)
46.17	1.9662	52.1	(1,3,1)
47.29	1.9224	7.1	(4,1,0)
48.09	1.8920	8.1	(3,2,1)
50.42	1.8098	9.2	(0,2,2)
50.44	1.8092	6.3	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.48951

eV/atom

Energy/atom

-29.66746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6675

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

0.5304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

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

Re · 0.286

Element Family

5d-TM

Solute Fraction

0.714

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.9581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.150%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3075

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.460

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293905

Reference Citation

The crystal structure and related material properties of SmRe2(SiMo)2 were obtained from the Materials Project database (MP-ID: mp-3293905, 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_SmRe2(SiMo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00377462
_cell_length_b   6.92684436
_cell_length_c   4.24524013
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmRe2(SiMo)2
_chemical_formula_sum   'Sm2 Re4 Si4 Mo4'
_cell_volume   235.35993794
_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  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm1  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re2  1  0.15943851  0.57143507  0.50000000  1.0
  Re  Re3  1  0.84056149  0.42856493  0.50000000  1.0
  Re  Re4  1  0.34056149  0.07143507  0.00000000  1.0
  Re  Re5  1  0.65943851  0.92856493  0.00000000  1.0
  Si  Si6  1  0.68421110  0.73845301  0.50000000  1.0
  Si  Si7  1  0.31578890  0.26154699  0.50000000  1.0
  Si  Si8  1  0.18421110  0.76154699  0.00000000  1.0
  Si  Si9  1  0.81578890  0.23845301  0.00000000  1.0
  Mo  Mo10  1  0.61599703  0.14962026  0.50000000  1.0
  Mo  Mo11  1  0.38400297  0.85037974  0.50000000  1.0
  Mo  Mo12  1  0.11599703  0.35037974  0.00000000  1.0
  Mo  Mo13  1  0.88400297  0.64962026  0.00000000  1.0

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