Tm4AlTc4Os3

高熵材料 HEA

MP-ID: mp-3295666 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm4AlTc4Os3

MP-ID

mp-3295666

Elements

Sites

Density

13.0343

g/cm³

Volume

212.17

Å³

Cell a

5.2112

Cell b

5.2686

Cell c

8.8680

α Angle

90.00

β Angle

90.00

γ Angle

119.38

Space Group

Point Group

Crystal System

Monoclinic

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
19.33	4.5911	15.1	(0,1,0)
19.55	4.5411	3.6	(1,0,0)
19.63	4.5233	2.4	(1,-1,0)
20.03	4.4340	10.5	(0,0,2)
21.80	4.0771	6.5	(0,1,1)
21.99	4.0420	9.8	(1,0,1)
27.98	3.1894	2.8	(0,1,2)
28.13	3.1725	5.7	(1,0,2)
33.90	2.6445	37.4	(1,1,0)
34.04	2.6339	53.4	(1,-2,0)
34.42	2.6056	24.9	(2,-1,0)
35.56	2.5249	2.5	(1,-2,1)
35.92	2.4999	2.3	(2,-1,1)
36.14	2.4854	66.3	(0,1,3)
36.26	2.4774	31.9	(1,0,3)
36.31	2.4745	48.3	(1,-1,3)
39.25	2.2955	3.5	(0,2,0)
39.68	2.2712	80.4	(1,1,2)
39.70	2.2705	1.6	(2,0,0)
39.81	2.2645	56.3	(1,-2,2)
39.86	2.2617	3.1	(2,-2,0)
40.14	2.2464	100.0	(2,-1,2)
40.60	2.2223	36.0	(0,2,1)
40.70	2.2170	33.6	(0,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.45566

eV/atom

Energy/atom

-34.62488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6249

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

1.7017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

46.9523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3779

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.528

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295666

Reference Citation

The crystal structure and related material properties of Tm4AlTc4Os3 were obtained from the Materials Project database (MP-ID: mp-3295666, 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_Tm4AlTc4Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21124055
_cell_length_b   5.26863186
_cell_length_c   8.86798164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.37838243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4AlTc4Os3
_chemical_formula_sum   'Tm4 Al1 Tc4 Os3'
_cell_volume   212.16844786
_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  0.66432231  0.33160059  0.56240470  1.0
  Tm  Tm1  1  0.33408818  0.66990080  0.44046231  1.0
  Tm  Tm2  1  0.33408818  0.66990080  0.05953769  1.0
  Tm  Tm3  1  0.66432231  0.33160059  0.93759530  1.0
  Al  Al4  1  0.83246814  0.66152876  0.25000000  1.0
  Tc  Tc5  1  0.16534673  0.33392219  0.75000000  1.0
  Tc  Tc6  1  0.17156082  0.82544994  0.75000000  1.0
  Tc  Tc7  1  0.65457639  0.82578967  0.75000000  1.0
  Tc  Tc8  1  0.82899739  0.16483873  0.25000000  1.0
  Os  Os9  1  0.99931552  0.00925708  0.49683043  1.0
  Os  Os10  1  0.99931552  0.00925708  0.00316957  1.0
  Os  Os11  1  0.35159651  0.16695177  0.25000000  1.0

Get direct link