Tm4TcOs6W

High-Entropy Materials HEA

MP-ID: mp-3249957 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm4TcOs6W

MP-ID

mp-3249957

Elements

Sites

Density

16.3354

g/cm³

Volume

213.36

Å³

Cell a

5.4321

Cell b

5.1825

Cell c

8.8987

α Angle

90.00

β Angle

90.00

γ Angle

121.60

Space Group

Amm2

Point Group

mm2

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
9.94	8.8987	3.4	(0,0,1)
19.18	4.6266	4.8	(1,0,0)
19.19	4.6262	4.8	(1,-1,0)
19.96	4.4493	6.2	(0,0,2)
20.12	4.4139	8.3	(0,1,0)
22.48	3.9542	9.2	(0,1,1)
28.48	3.1336	1.0	(0,1,2)
32.98	2.7161	16.1	(2,-1,0)
34.67	2.5875	24.1	(1,1,0)
34.67	2.5873	24.1	(1,-2,0)
35.97	2.4971	50.0	(1,0,3)
35.97	2.4970	50.0	(1,-1,3)
36.50	2.4620	65.2	(0,1,3)
38.85	2.3183	100.0	(2,-1,2)
38.93	2.3133	6.3	(2,0,0)
38.94	2.3131	6.3	(2,-2,0)
40.28	2.2389	69.8	(2,0,1)
40.29	2.2387	69.7	(2,-2,1)
40.32	2.2368	66.5	(1,1,2)
40.32	2.2366	66.5	(1,-2,2)
40.55	2.2247	49.1	(0,0,4)
40.89	2.2070	7.0	(0,2,0)
42.19	2.1421	55.7	(0,2,1)
44.12	2.0525	15.4	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.42593

eV/atom

Energy/atom

-45.06993

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.0699

eV/atom

Volume/atom

17.78

Å³

c/a Ratio

1.6382

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

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

8.3801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.546%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4502

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.096

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249957

Reference Citation

The crystal structure and related material properties of Tm4TcOs6W were obtained from the Materials Project database (MP-ID: mp-3249957, 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_Tm4TcOs6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43213295
_cell_length_b   5.18245048
_cell_length_c   8.89866449
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.60187294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4TcOs6W
_chemical_formula_sum   'Tm4 Tc1 Os6 W1'
_cell_volume   213.36443567
_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  0.67020998  0.34041130  0.56400710  1.0
  Tm  Tm1  1  0.33205428  0.66418693  0.43389644  1.0
  Tm  Tm2  1  0.33205428  0.66418693  0.06610356  1.0
  Tm  Tm3  1  0.67020998  0.34041130  0.93599290  1.0
  Tc  Tc4  1  0.82987044  0.65979834  0.25000000  1.0
  Os  Os5  1  0.00303791  0.00609859  0.49777397  1.0
  Os  Os6  1  0.00303791  0.00609859  0.00222603  1.0
  Os  Os7  1  0.17219802  0.82262941  0.75000000  1.0
  Os  Os8  1  0.65039132  0.82261740  0.75000000  1.0
  Os  Os9  1  0.82796128  0.17369729  0.25000000  1.0
  Os  Os10  1  0.34592885  0.17382297  0.25000000  1.0
  W  W11  1  0.16304577  0.32604194  0.75000000  1.0

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