Ba2Tl2Zn2Fe3O10

高熵材料 HEA

MP-ID: mp-1046524 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn2Fe3O10

MP-ID

mp-1046524

Elements

Sites

Density

6.6868

g/cm³

Volume

283.53

Å³

Cell a

3.9842

Cell b

4.0191

Cell c

17.8185

α Angle

94.85

β Angle

94.14

γ Angle

90.50

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
4.99	17.7071	100.0	(0,0,1)
9.99	8.8535	15.4	(0,0,2)
15.01	5.9024	5.2	(0,0,3)
20.06	4.4268	1.6	(0,0,4)
22.20	4.0043	1.7	(0,1,0)
22.34	3.9794	1.8	(0,1,-1)
22.38	3.9734	1.3	(1,0,0)
22.57	3.9391	1.2	(1,0,-1)
23.19	3.8359	1.7	(0,1,1)
23.59	3.7713	2.2	(0,1,-2)
25.18	3.5369	17.1	(0,1,2)
25.23	3.5297	10.4	(1,0,2)
25.80	3.4534	22.7	(0,1,-3)
26.10	3.4140	25.2	(1,0,-3)
27.97	3.1897	45.4	(0,1,3)
27.97	3.1896	44.8	(1,0,3)
28.76	3.1043	45.3	(0,1,-4)
29.08	3.0709	43.1	(1,0,-4)
30.29	2.9512	6.8	(0,0,6)
31.33	2.8548	32.5	(1,0,4)
31.38	2.8511	29.2	(0,1,4)
31.48	2.8418	79.9	(1,-1,0)
31.80	2.8140	78.2	(1,1,-1)
31.85	2.8094	8.4	(1,-1,1)

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Energy Properties

Formation Energy/atom

-1.64433

eV/atom

Energy/atom

-6.17012

eV/atom

Energy above Hull

0.2208

eV/atom

Uncorrected Energy

-5.4523

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

4.4723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5913

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3402

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1424

J/mol·K

Ω Parameter

5.9205

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9823

smaller = more stable mixing

VEC

5.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.042

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachodu aaaeftay

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046524

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn2Fe3O10 were obtained from the Materials Project database (MP-ID: mp-1046524, 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_Ba2Tl2Zn2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98421800
_cell_length_b   4.01913091
_cell_length_c   17.81846596
_cell_angle_alpha   94.84569309
_cell_angle_beta   94.14315216
_cell_angle_gamma   90.49979915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn2Fe3O10
_chemical_formula_sum   'Ba2 Tl2 Zn2 Fe3 O10'
_cell_volume   283.53439189
_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  0.84837800  0.86985100  0.72029600  1.0
  Ba  Ba1  1  0.19447100  0.18213700  0.28058500  1.0
  Tl  Tl2  1  0.28111700  0.37235700  0.56427500  1.0
  Tl  Tl3  1  0.73536500  0.81900100  0.43680300  1.0
  Zn  Zn4  1  0.05160200  0.12215900  0.08886000  1.0
  Zn  Zn5  1  0.96958500  0.03010700  0.91221100  1.0
  Fe  Fe6  1  0.65007100  0.62490400  0.16035600  1.0
  Fe  Fe7  1  0.40242600  0.41823300  0.83926800  1.0
  Fe  Fe8  1  0.41727300  0.67447700  0.00056300  1.0
  O  O9  1  0.15545900  0.61835800  0.16111700  1.0
  O  O10  1  0.69816400  0.69960800  0.31828700  1.0
  O  O11  1  0.68516600  0.12532800  0.16414800  1.0
  O  O12  1  0.24212300  0.15877300  0.44758800  1.0
  O  O13  1  0.35978900  0.19345500  0.00698400  1.0
  O  O14  1  0.38175800  0.91007000  0.83732200  1.0
  O  O15  1  0.33030800  0.35797100  0.68370800  1.0
  O  O16  1  0.89744500  0.37988800  0.83829900  1.0
  O  O17  1  0.78014100  0.70215700  0.55371300  1.0
  O  O18  1  0.90139900  0.74007700  0.99465300  1.0

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