HoTm7(Sc3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3294517 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

HoTm7(Sc3Si4)4

MP-ID

mp-3294517

Elements

Sites

Density

5.4005

g/cm³

Volume

718.37

Å³

Cell a

7.0380

Cell b

7.3501

Cell c

13.8868

α Angle

90.02

β Angle

90.01

γ Angle

90.02

Space Group

Point Group

Crystal System

Triclinic

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
12.75	6.9434	27.1	(0,0,2)
13.63	6.4970	79.3	(0,1,-1)
13.63	6.4956	80.5	(0,1,1)
17.44	5.0843	30.0	(1,-1,0)
17.45	5.0825	29.9	(1,1,0)
21.66	4.1023	1.8	(1,-1,2)
21.67	4.1020	2.1	(1,-1,-2)
21.67	4.1017	1.8	(1,1,-2)
21.67	4.1006	2.2	(1,1,2)
22.70	3.9174	100.0	(0,1,-3)
22.70	3.9164	99.2	(0,1,3)
24.22	3.6750	42.3	(0,2,0)
25.31	3.5190	88.2	(2,0,0)
25.66	3.4717	65.1	(0,0,4)
26.12	3.4113	1.2	(2,0,-1)
26.12	3.4111	1.3	(2,0,1)
27.37	3.2581	2.3	(1,-2,0)
27.38	3.2572	2.1	(1,2,0)
27.46	3.2485	6.8	(0,2,-2)
27.46	3.2478	6.5	(0,2,2)
28.13	3.1721	25.2	(1,-2,1)
28.13	3.1719	24.9	(1,-2,-1)
28.14	3.1713	25.4	(1,2,-1)
28.14	3.1709	24.8	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.87106

eV/atom

Energy/atom

-16.31247

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-16.3125

eV/atom

Volume/atom

19.95

Å³

c/a Ratio

1.9731

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8343

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.6845

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2936

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.412

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294517

Reference Citation

The crystal structure and related material properties of HoTm7(Sc3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3294517, 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_HoTm7(Sc3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03804229
_cell_length_b   7.35008140
_cell_length_c   13.88682532
_cell_angle_alpha   90.01501805
_cell_angle_beta   90.00769029
_cell_angle_gamma   90.02033764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTm7(Sc3Si4)4
_chemical_formula_sum   'Ho1 Tm7 Sc12 Si16'
_cell_volume   718.36794924
_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
  Ho  Ho0  1  0.01122327  0.17643147  0.09631730  1.0
  Tm  Tm1  1  0.98860214  0.82306842  0.90290954  1.0
  Tm  Tm2  1  0.48901596  0.67692583  0.90301562  1.0
  Tm  Tm3  1  0.98865982  0.82311760  0.59675360  1.0
  Tm  Tm4  1  0.51127308  0.32332091  0.09671262  1.0
  Tm  Tm5  1  0.01132639  0.17687326  0.40322404  1.0
  Tm  Tm6  1  0.51130499  0.32313135  0.40361240  1.0
  Tm  Tm7  1  0.48863453  0.67695266  0.59673261  1.0
  Sc  Sc8  1  0.16317655  0.50404597  0.74993259  1.0
  Sc  Sc9  1  0.83681034  0.49609869  0.25016025  1.0
  Sc  Sc10  1  0.33683096  0.00369765  0.25020417  1.0
  Sc  Sc11  1  0.66307100  0.99612405  0.74997205  1.0
  Sc  Sc12  1  0.33060557  0.17701775  0.62557913  1.0
  Sc  Sc13  1  0.66917750  0.82275647  0.37475998  1.0
  Sc  Sc14  1  0.16953021  0.67692240  0.37477120  1.0
  Sc  Sc15  1  0.66918461  0.82270953  0.12563847  1.0
  Sc  Sc16  1  0.83062012  0.32293094  0.62550999  1.0
  Sc  Sc17  1  0.33083314  0.17720546  0.87430818  1.0
  Sc  Sc18  1  0.83044382  0.32339435  0.87431117  1.0
  Sc  Sc19  1  0.16950943  0.67677421  0.12544808  1.0
  Si  Si20  1  0.03373230  0.11169024  0.74994425  1.0
  Si  Si21  1  0.96591855  0.88732837  0.25031464  1.0
  Si  Si22  1  0.46611842  0.61163106  0.25019510  1.0
  Si  Si23  1  0.53385880  0.38853064  0.74987094  1.0
  Si  Si24  1  0.28550467  0.87063383  0.74988888  1.0
  Si  Si25  1  0.71389576  0.12909311  0.25051067  1.0
  Si  Si26  1  0.21500483  0.37099232  0.25040085  1.0
  Si  Si27  1  0.78552954  0.62957768  0.74983970  1.0
  Si  Si28  1  0.15979321  0.46564680  0.53876417  1.0
  Si  Si29  1  0.84036605  0.53413422  0.46145889  1.0
  Si  Si30  1  0.34008790  0.96584122  0.46150705  1.0
  Si  Si31  1  0.83973922  0.53518821  0.03825387  1.0
  Si  Si32  1  0.65971931  0.03419592  0.53876439  1.0
  Si  Si33  1  0.15998698  0.46655965  0.96090097  1.0
  Si  Si34  1  0.65953057  0.03422478  0.96120363  1.0
  Si  Si35  1  0.34138350  0.96523595  0.03831003  1.0

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