SmV3(CoH6)2

高熵材料 HEA

MP-ID: mp-3294019 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmV3(CoH6)2

MP-ID

mp-3294019

Elements

Sites

Density

5.6387

g/cm³

Volume

127.56

Å³

Cell a

5.9344

Cell b

5.8220

Cell c

4.2910

α Angle

90.00

β Angle

90.00

γ Angle

120.64

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
17.37	5.1060	2.4	(1,0,0)
17.37	5.1058	2.4	(1,-1,0)
17.71	5.0092	3.5	(0,1,0)
20.70	4.2910	29.7	(0,0,1)
27.15	3.2850	39.2	(1,0,1)
27.15	3.2850	39.2	(1,-1,1)
27.37	3.2588	42.2	(0,1,1)
30.12	2.9672	40.0	(2,-1,0)
30.72	2.9104	38.0	(1,1,0)
30.72	2.9103	38.0	(1,-2,0)
35.15	2.5530	30.0	(2,0,0)
35.15	2.5529	30.0	(2,-2,0)
35.85	2.5046	25.4	(0,2,0)
36.83	2.4405	100.0	(2,-1,1)
37.33	2.4086	96.1	(1,1,1)
37.33	2.4086	96.1	(1,-2,1)
41.14	2.1940	2.2	(2,0,1)
41.14	2.1940	2.2	(2,-2,1)
41.76	2.1631	3.1	(0,2,1)
42.12	2.1455	54.0	(0,0,2)
46.02	1.9722	1.1	(0,1,2)
51.70	1.7683	6.6	(3,-1,1)
51.70	1.7682	6.6	(3,-2,1)
52.34	1.7480	5.8	(2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.25383

eV/atom

Energy/atom

-8.02780

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-8.0278

eV/atom

Volume/atom

7.09

Å³

c/a Ratio

0.7231

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7181

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

5.0296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

87.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2987

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294019

Reference Citation

The crystal structure and related material properties of SmV3(CoH6)2 were obtained from the Materials Project database (MP-ID: mp-3294019, 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_SmV3(CoH6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93441711
_cell_length_b   5.82199731
_cell_length_c   4.29096995
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.63883571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmV3(CoH6)2
_chemical_formula_sum   'Sm1 V3 Co2 H12'
_cell_volume   127.55700864
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.50000000  0.00000000  0.50000000  1.0
  V  V2  1  0.00000000  0.50000000  0.50000000  1.0
  V  V3  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co4  1  0.66348342  0.32699609  0.00000000  1.0
  Co  Co5  1  0.33651658  0.67300391  0.00000000  1.0
  H  H6  1  0.79089795  0.58181475  0.74940213  1.0
  H  H7  1  0.20910205  0.41818525  0.25059787  1.0
  H  H8  1  0.20857960  0.79053838  0.24886156  1.0
  H  H9  1  0.79142040  0.20946162  0.24886156  1.0
  H  H10  1  0.58196275  0.79053188  0.24883662  1.0
  H  H11  1  0.41803725  0.20946812  0.24883662  1.0
  H  H12  1  0.41803725  0.20946812  0.75116338  1.0
  H  H13  1  0.20910205  0.41818525  0.74940213  1.0
  H  H14  1  0.79142040  0.20946162  0.75113844  1.0
  H  H15  1  0.58196275  0.79053188  0.75116338  1.0
  H  H16  1  0.79089795  0.58181475  0.25059787  1.0
  H  H17  1  0.20857960  0.79053838  0.75113844  1.0

Get direct link