Tb3AlFe2Os3

高熵材料 HEA

MP-ID: mp-3294140 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb3AlFe2Os3

MP-ID

mp-3294140

Elements

Sites

Density

12.3888

g/cm³

Volume

317.97

Å³

Cell a

5.3199

Cell b

5.3075

Cell c

13.0311

α Angle

90.06

β Angle

89.99

γ Angle

120.21

Space Group

P-1

Point Group

-1

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
6.78	13.0310	3.3	(0,0,1)
19.31	4.5975	14.6	(1,0,0)
19.35	4.5867	14.6	(0,1,0)
20.45	4.3437	22.6	(0,0,3)
20.45	4.3423	22.9	(1,-1,-1)
20.48	4.3363	12.0	(1,0,-1)
20.49	4.3349	11.7	(1,0,1)
20.52	4.3281	2.5	(0,1,-1)
20.54	4.3249	11.4	(0,1,1)
23.68	3.7574	3.7	(1,0,-2)
23.69	3.7556	10.0	(1,0,2)
23.71	3.7527	7.6	(0,1,-2)
23.74	3.7485	29.2	(0,1,2)
28.26	3.1582	4.4	(1,0,-3)
28.27	3.1566	6.8	(1,0,3)
28.28	3.1557	4.8	(0,1,-3)
28.31	3.1520	4.6	(0,1,3)
33.70	2.6600	100.0	(2,-1,0)
33.71	2.6590	33.5	(1,-1,-4)
33.71	2.6587	4.5	(1,0,-4)
33.73	2.6575	6.0	(0,1,-4)
33.73	2.6574	24.6	(1,0,4)
33.77	2.6545	3.1	(0,1,4)
33.78	2.6537	55.5	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.36902

eV/atom

Energy/atom

-32.39057

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3906

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

2.4495

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.1554

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.5482

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4558

smaller = more stable mixing

VEC

7.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.607

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294140

Reference Citation

The crystal structure and related material properties of Tb3AlFe2Os3 were obtained from the Materials Project database (MP-ID: mp-3294140, 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_Tb3AlFe2Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31991318
_cell_length_b   5.30745138
_cell_length_c   13.03104606
_cell_angle_alpha   90.06146415
_cell_angle_beta   89.99441300
_cell_angle_gamma   120.20813659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3AlFe2Os3
_chemical_formula_sum   'Tb6 Al2 Fe4 Os6'
_cell_volume   317.96952110
_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
  Tb  Tb0  1  0.33698134  0.67257223  0.92137684  1.0
  Tb  Tb1  1  0.99793802  0.99887645  0.24870918  1.0
  Tb  Tb2  1  0.67414357  0.34021548  0.58433568  1.0
  Tb  Tb3  1  0.32585643  0.65978452  0.66566432  1.0
  Tb  Tb4  1  0.00206298  0.00112355  0.00129082  1.0
  Tb  Tb5  1  0.66301866  0.32742777  0.32862316  1.0
  Al  Al6  1  0.66928165  0.83537330  0.45737868  1.0
  Al  Al7  1  0.33071835  0.16462670  0.79262132  1.0
  Fe  Fe8  1  0.50000000  0.50000000  0.12500000  1.0
  Fe  Fe9  1  0.16860109  0.83750969  0.45867015  1.0
  Fe  Fe10  1  0.83139891  0.16249031  0.79132985  1.0
  Fe  Fe11  1  0.50000000  0.00000000  0.12500000  1.0
  Os  Os12  1  0.16884694  0.33606022  0.45698942  1.0
  Os  Os13  1  0.83115306  0.66393978  0.79301058  1.0
  Os  Os14  1  0.32965761  0.66328187  0.29167918  1.0
  Os  Os15  1  0.00000000  0.00000000  0.62500000  1.0
  Os  Os16  1  0.67034239  0.33671813  0.95832082  1.0
  Os  Os17  1  0.00000000  0.50000000  0.12500000  1.0

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