Ba2Tl2Fe3O10

高熵材料 HEA

MP-ID: mp-1046571 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Fe3O10

MP-ID

mp-1046571

Elements

Sites

Density

6.4087

g/cm³

Volume

261.95

Å³

Cell a

3.6873

Cell b

3.8883

Cell c

18.2708

α Angle

90.09

β Angle

90.26

γ Angle

90.16

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
4.84	18.2706	100.0	(0,0,1)
9.68	9.1353	2.5	(0,0,2)
14.54	6.0902	2.3	(0,0,3)
19.43	4.5676	2.1	(0,0,4)
24.87	3.5797	1.2	(0,1,-2)
26.10	3.4137	1.4	(1,0,2)
27.19	3.2796	18.8	(0,1,-3)
27.23	3.2750	19.2	(0,1,3)
28.24	3.1606	18.1	(1,0,-3)
28.35	3.1478	22.5	(1,0,3)
29.33	3.0451	3.7	(0,0,6)
30.16	2.9630	9.0	(0,1,-4)
30.21	2.9586	8.5	(0,1,4)
31.10	2.8755	8.1	(1,0,-4)
31.25	2.8626	4.1	(1,0,4)
33.44	2.6793	15.0	(1,-1,0)
33.54	2.6717	14.8	(1,1,0)
33.80	2.6518	6.3	(1,-1,-1)
33.82	2.6501	3.5	(1,-1,1)
33.89	2.6452	6.3	(1,1,-1)
33.93	2.6419	3.5	(1,1,1)
34.36	2.6101	15.9	(0,0,7)
41.65	2.1686	1.1	(0,1,-7)
41.71	2.1656	1.2	(0,1,7)

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Energy Properties

Formation Energy/atom

-1.70546

eV/atom

Energy/atom

-6.61549

eV/atom

Energy above Hull

0.1153

eV/atom

Uncorrected Energy

-5.8133

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

4.9551

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5547

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1218

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3265

J/mol·K

Ω Parameter

2.3497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9874

smaller = more stable mixing

VEC

4.353

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.133

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachofi aaadwvgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046571

Reference Citation

The crystal structure and related material properties of Ba2Tl2Fe3O10 were obtained from the Materials Project database (MP-ID: mp-1046571, 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_Ba2Tl2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68724700
_cell_length_b   3.88829576
_cell_length_c   18.27076180
_cell_angle_alpha   90.08638536
_cell_angle_beta   90.26313031
_cell_angle_gamma   90.16313636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Fe3O10
_chemical_formula_sum   'Ba2 Tl2 Fe3 O10'
_cell_volume   261.94573764
_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
  Ba  Ba0  1  0.22271900  0.20310300  0.26867800  1.0
  Ba  Ba1  1  0.77627800  0.70581300  0.72845900  1.0
  Tl  Tl2  1  0.72481200  0.69909800  0.43498000  1.0
  Tl  Tl3  1  0.24021300  0.19519200  0.56397700  1.0
  Fe  Fe4  1  0.29685200  0.20747100  0.86495500  1.0
  Fe  Fe5  1  0.72870500  0.70234200  0.13327100  1.0
  Fe  Fe6  1  0.23622000  0.70868100  0.98516900  1.0
  O  O7  1  0.29621700  0.70773800  0.86985800  1.0
  O  O8  1  0.26794900  0.20536400  0.67523200  1.0
  O  O9  1  0.79237300  0.20712700  0.81939400  1.0
  O  O10  1  0.72267100  0.72768500  0.54931300  1.0
  O  O11  1  0.73571500  0.70771200  0.02859400  1.0
  O  O12  1  0.22765000  0.70201800  0.16367800  1.0
  O  O13  1  0.71289400  0.70428400  0.32409700  1.0
  O  O14  1  0.72483700  0.20239000  0.16552500  1.0
  O  O15  1  0.21065600  0.22456400  0.45038100  1.0
  O  O16  1  0.23370800  0.20812300  0.96749300  1.0

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