Tm7Zr(Si4Mo3)4

High-Entropy Materials HEA

MP-ID: mp-3296242 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tm7Zr(Si4Mo3)4

MP-ID

mp-3296242

Elements

Sites

Density

8.1351

g/cm³

Volume

586.73

Å³

Cell a

6.6679

Cell b

6.8670

Cell c

12.8139

α Angle

89.92

β Angle

89.98

γ Angle

90.08

Space Group

Point Group

Crystal System

Triclinic

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
6.90	12.8139	7.6	(0,0,1)
12.89	6.8669	2.0	(0,1,0)
13.28	6.6679	2.3	(1,0,0)
13.82	6.4069	2.6	(0,0,2)
14.63	6.0562	10.3	(0,1,1)
14.64	6.0491	3.5	(0,1,-1)
14.98	5.9157	1.8	(1,0,1)
14.98	5.9143	1.8	(1,0,-1)
18.54	4.7870	6.6	(1,-1,0)
18.56	4.7805	6.4	(1,1,0)
18.93	4.6879	1.3	(0,1,2)
18.96	4.6813	1.1	(0,1,-2)
19.21	4.6206	1.0	(1,0,2)
19.21	4.6192	1.1	(1,0,-2)
19.79	4.4854	1.5	(1,-1,-1)
19.81	4.4807	1.7	(1,1,1)
19.83	4.4772	2.9	(1,1,-1)
20.80	4.2713	1.0	(0,0,3)
23.19	3.8362	15.6	(1,-1,-2)
23.20	3.8337	16.2	(1,1,2)
23.20	3.8334	6.6	(1,-1,2)
23.23	3.8293	6.3	(1,1,-2)
24.53	3.6292	32.8	(0,1,3)
24.56	3.6246	33.0	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.72451

eV/atom

Energy/atom

-20.77565

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7757

eV/atom

Volume/atom

16.30

Å³

c/a Ratio

1.9217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.9647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3326

smaller = more stable mixing

VEC

6.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.988

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296242

Reference Citation

The crystal structure and related material properties of Tm7Zr(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3296242, 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_Tm7Zr(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66793924
_cell_length_b   6.86695259
_cell_length_c   12.81388157
_cell_angle_alpha   89.91918803
_cell_angle_beta   89.98307299
_cell_angle_gamma   90.07802690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm7Zr(Si4Mo3)4
_chemical_formula_sum   'Tm7 Zr1 Si16 Mo12'
_cell_volume   586.72627102
_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
  Tm  Tm0  1  0.99802138  0.16752433  0.09426976  1.0
  Tm  Tm1  1  0.00223125  0.83245593  0.90563708  1.0
  Tm  Tm2  1  0.50247132  0.66707906  0.90608592  1.0
  Tm  Tm3  1  0.00339012  0.83225942  0.59346011  1.0
  Tm  Tm4  1  0.49798204  0.33190764  0.09424814  1.0
  Tm  Tm5  1  0.99860200  0.16770422  0.40650363  1.0
  Tm  Tm6  1  0.49842989  0.33377272  0.40718977  1.0
  Zr  Zr7  1  0.50151359  0.66958592  0.59741582  1.0
  Si  Si8  1  0.03442599  0.13359927  0.74948352  1.0
  Si  Si9  1  0.96447223  0.86699585  0.25032533  1.0
  Si  Si10  1  0.46432965  0.63295015  0.24969823  1.0
  Si  Si11  1  0.53542432  0.36722218  0.74876748  1.0
  Si  Si12  1  0.30219228  0.86945705  0.74949319  1.0
  Si  Si13  1  0.69820367  0.12974664  0.25060902  1.0
  Si  Si14  1  0.19891261  0.36949305  0.25039739  1.0
  Si  Si15  1  0.80012381  0.63074106  0.74946620  1.0
  Si  Si16  1  0.16392893  0.46083139  0.54548636  1.0
  Si  Si17  1  0.83899939  0.54131109  0.45527620  1.0
  Si  Si18  1  0.34124191  0.95702678  0.45537631  1.0
  Si  Si19  1  0.84054465  0.54043312  0.04625904  1.0
  Si  Si20  1  0.65878256  0.03889591  0.54576932  1.0
  Si  Si21  1  0.15897252  0.45920229  0.95332094  1.0
  Si  Si22  1  0.65895992  0.04096398  0.95308204  1.0
  Si  Si23  1  0.34066342  0.95954553  0.04612814  1.0
  Mo  Mo24  1  0.16683174  0.50563168  0.74809134  1.0
  Mo  Mo25  1  0.83438902  0.49654968  0.25081946  1.0
  Mo  Mo26  1  0.33451540  0.00315979  0.25008197  1.0
  Mo  Mo27  1  0.66548355  0.99311031  0.74839719  1.0
  Mo  Mo28  1  0.33037176  0.16618181  0.62357859  1.0
  Mo  Mo29  1  0.66755544  0.83130636  0.37726331  1.0
  Mo  Mo30  1  0.16905313  0.66664641  0.37648114  1.0
  Mo  Mo31  1  0.66902828  0.83254468  0.12411100  1.0
  Mo  Mo32  1  0.82994490  0.33594615  0.62325246  1.0
  Mo  Mo33  1  0.33079535  0.16762253  0.87497409  1.0
  Mo  Mo34  1  0.83089309  0.33415603  0.87511633  1.0
  Mo  Mo35  1  0.16831987  0.66643797  0.12408517  1.0

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