Fe3TeO8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1178313 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Fe3TeO8

MP-ID

mp-1178313

Elements

Sites

Density

4.9534

g/cm³

Volume

283.70

Å³

Cell a

5.9406

Cell b

5.9406

Cell c

9.2823

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.24	5.1448	5.9	(1,0,-1,0)
19.12	4.6411	10.2	(0,0,0,2)
19.73	4.4998	100.0	(1,0,-1,1)
25.85	3.4461	33.6	(1,0,-1,2)
30.09	2.9703	5.3	(2,-1,-1,0)
33.81	2.6515	32.6	(1,0,-1,3)
34.88	2.5724	11.5	(2,0,-2,0)
35.89	2.5018	40.8	(2,-1,-1,2)
36.24	2.4789	30.5	(2,0,-2,1)
38.81	2.3206	5.4	(0,0,0,4)
40.08	2.2499	15.0	(2,0,-2,2)
45.88	1.9781	24.2	(2,0,-2,3)
47.79	1.9032	12.2	(3,-1,-2,1)
49.87	1.8287	5.9	(2,-1,-1,4)
50.92	1.7935	10.6	(3,-1,-2,2)
52.40	1.7462	2.0	(1,0,-1,5)
53.16	1.7231	11.5	(2,0,-2,4)
55.84	1.6464	19.4	(3,-1,-2,3)
57.27	1.6086	3.5	(3,-3,0,2)
57.27	1.6086	7.0	(3,0,-3,2)
59.78	1.5470	1.0	(0,0,0,6)
61.61	1.5054	8.0	(2,-2,0,5)
61.61	1.5054	16.0	(2,0,-2,5)
62.54	1.4852	14.4	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-1.44418

eV/atom

Energy/atom

-7.12227

eV/atom

Energy above Hull

0.1407

eV/atom

Uncorrected Energy

-6.1003

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

1.5625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7303

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeflrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1178313

Reference Citation

The crystal structure and related material properties of Fe3TeO8 were obtained from the Materials Project database (MP-ID: mp-1178313, 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_Fe3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94064433
_cell_length_b   5.94064433
_cell_length_c   9.28226500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3TeO8
_chemical_formula_sum   'Fe6 Te2 O16'
_cell_volume   283.69500022
_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
  Fe  Fe0  1  0.16778800  0.83221200  0.20789300  1.0
  Fe  Fe1  1  0.16778800  0.33557500  0.20789300  1.0
  Fe  Fe2  1  0.66442500  0.83221200  0.20789300  1.0
  Fe  Fe3  1  0.33557500  0.16778800  0.70789300  1.0
  Fe  Fe4  1  0.83221200  0.66442500  0.70789300  1.0
  Fe  Fe5  1  0.83221200  0.16778800  0.70789300  1.0
  Te  Te6  1  0.33333300  0.66666700  0.48654000  1.0
  Te  Te7  1  0.66666700  0.33333300  0.98654000  1.0
  O  O8  1  0.17281700  0.82718300  0.59742300  1.0
  O  O9  1  0.04041300  0.52020700  0.34817100  1.0
  O  O10  1  0.33333300  0.66666700  0.11465600  1.0
  O  O11  1  0.00000000  0.00000000  0.29554000  1.0
  O  O12  1  0.00000000  0.00000000  0.79554000  1.0
  O  O13  1  0.17281700  0.34563500  0.59742300  1.0
  O  O14  1  0.47979300  0.95958700  0.34817100  1.0
  O  O15  1  0.47979300  0.52020700  0.34817100  1.0
  O  O16  1  0.34563500  0.17281700  0.09742300  1.0
  O  O17  1  0.65436500  0.82718300  0.59742300  1.0
  O  O18  1  0.52020700  0.47979300  0.84817100  1.0
  O  O19  1  0.52020700  0.04041300  0.84817100  1.0
  O  O20  1  0.66666700  0.33333300  0.61465600  1.0
  O  O21  1  0.82718300  0.65436500  0.09742300  1.0
  O  O22  1  0.95958700  0.47979300  0.84817100  1.0
  O  O23  1  0.82718300  0.17281700  0.09742300  1.0

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