SmMgF4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9540 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmMgF4

MP-ID

mp-9540

Elements

Sites

Density

4.7915

g/cm³

Volume

173.74

Å³

Cell a

3.8281

Cell b

5.7997

Cell c

8.0561

α Angle

90.00

β Angle

103.74

γ Angle

90.00

Space Group

Cmcm

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
11.31	7.8254	82.6	(0,0,1)
19.05	4.6595	36.7	(0,1,1)
22.73	3.9127	3.3	(0,0,2)
23.93	3.7184	2.0	(1,0,0)
27.50	3.2436	89.2	(0,1,2)
28.51	3.1303	100.0	(1,1,0)
28.93	3.0863	52.0	(1,0,1)
30.83	2.8998	20.0	(0,2,0)
32.87	2.7246	2.5	(1,1,1)
32.94	2.7192	7.9	(0,2,1)
34.38	2.6085	16.3	(0,0,3)
37.10	2.4232	5.0	(1,0,2)
37.82	2.3789	7.3	(0,1,3)
38.65	2.3298	8.9	(0,2,2)
39.40	2.2867	18.3	(1,2,0)
40.34	2.2359	11.1	(1,1,2)
42.79	2.1134	52.2	(1,2,1)
46.41	1.9564	8.5	(0,0,4)
46.85	1.9393	2.6	(0,2,3)
47.50	1.9140	20.2	(2,0,-1)
48.51	1.8768	4.3	(0,3,1)
48.99	1.8595	36.1	(1,2,2)
48.99	1.8592	4.4	(2,0,0)
49.15	1.8537	5.6	(0,1,4)

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Energy Properties

Formation Energy/atom

-3.55864

eV/atom

Energy/atom

-5.89320

eV/atom

Energy above Hull

0.3583

eV/atom

Uncorrected Energy

-5.5852

eV/atom

Volume/atom

14.48

Å³

c/a Ratio

2.1045

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8342

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

64.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2923

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.386

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (3)

aaacbmml aaadsyot aaaezpnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9540

Reference Citation

The crystal structure and related material properties of SmMgF4 were obtained from the Materials Project database (MP-ID: mp-9540, 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_SmMgF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82804800
_cell_length_b   5.79968400
_cell_length_c   8.05607386
_cell_angle_alpha   90.00000000
_cell_angle_beta   103.74420764
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMgF4
_chemical_formula_sum   'Sm2 Mg2 F8'
_cell_volume   173.73530685
_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  0.67855000  0.25000000  0.35710000  1.0
  Sm  Sm1  1  0.32145000  0.75000000  0.64290000  1.0
  Mg  Mg2  1  0.07967000  0.75000000  0.15934000  1.0
  Mg  Mg3  1  0.92033000  0.25000000  0.84066000  1.0
  F  F4  1  0.00000000  0.00000000  0.00000000  1.0
  F  F5  1  0.00000000  0.50000000  0.00000000  1.0
  F  F6  1  0.19265700  0.51053400  0.38531400  1.0
  F  F7  1  0.80734300  0.48946600  0.61468600  1.0
  F  F8  1  0.38952400  0.25000000  0.77904800  1.0
  F  F9  1  0.61047600  0.75000000  0.22095200  1.0
  F  F10  1  0.19265700  0.98946600  0.38531400  1.0
  F  F11  1  0.80734300  0.01053400  0.61468600  1.0

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