Ba2Mg2Tl2Fe3O10

高熵材料 HEA

MP-ID: mp-1046553 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Tl2Fe3O10

MP-ID

mp-1046553

Elements

Sites

Density

6.3250

g/cm³

Volume

278.17

Å³

Cell a

3.9278

Cell b

3.9656

Cell c

18.0375

α Angle

95.90

β Angle

95.36

γ Angle

90.71

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
4.95	17.8606	100.0	(0,0,1)
9.90	8.9303	2.9	(0,0,2)
14.88	5.9535	1.5	(0,0,3)
19.88	4.4652	1.5	(0,0,4)
25.63	3.4759	7.8	(0,1,2)
25.73	3.4625	5.3	(1,0,2)
25.76	3.4581	9.4	(0,1,-3)
26.05	3.4207	9.5	(1,0,-3)
28.42	3.1403	19.7	(0,1,3)
28.48	3.1341	19.2	(1,0,3)
28.59	3.1220	19.6	(0,1,-4)
28.89	3.0908	19.6	(1,0,-4)
30.02	2.9768	1.0	(0,0,6)
31.80	2.8137	8.2	(0,1,4)
31.82	2.8119	9.0	(1,0,4)
31.87	2.8078	25.6	(1,-1,0)
32.00	2.7967	6.7	(0,1,-5)
32.24	2.7763	5.3	(1,-1,1)
32.28	2.7731	24.6	(1,1,-1)
32.30	2.7717	4.6	(1,0,-5)
32.31	2.7711	3.4	(1,-1,-1)
32.61	2.7462	6.5	(1,1,0)
32.75	2.7343	2.6	(1,1,-2)
35.17	2.5515	21.1	(0,0,7)

Get direct link

Energy Properties

Formation Energy/atom

-1.90472

eV/atom

Energy/atom

-6.46954

eV/atom

Energy above Hull

0.2222

eV/atom

Uncorrected Energy

-5.7518

eV/atom

Volume/atom

14.64

Å³

c/a Ratio

4.5923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.4115

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041020

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

4.5756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0195

smaller = more stable mixing

VEC

4.105

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachoes aaadairw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046553

Reference Citation

The crystal structure and related material properties of Ba2Mg2Tl2Fe3O10 were obtained from the Materials Project database (MP-ID: mp-1046553, 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_Ba2Mg2Tl2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92778300
_cell_length_b   3.96555137
_cell_length_c   18.03748020
_cell_angle_alpha   95.89916776
_cell_angle_beta   95.35541289
_cell_angle_gamma   90.70755498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Tl2Fe3O10
_chemical_formula_sum   'Ba2 Mg2 Tl2 Fe3 O10'
_cell_volume   278.17265289
_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  0.84860500  0.89077600  0.71906600  1.0
  Ba  Ba1  1  0.17852600  0.18945400  0.28271600  1.0
  Mg  Mg2  1  0.08611800  0.10458800  0.09116300  1.0
  Mg  Mg3  1  0.95585500  0.00128900  0.91202400  1.0
  Tl  Tl4  1  0.28013500  0.38364300  0.56463600  1.0
  Tl  Tl5  1  0.72976900  0.82501900  0.43685300  1.0
  Fe  Fe6  1  0.63556900  0.62141700  0.15990600  1.0
  Fe  Fe7  1  0.40956200  0.43629300  0.83980700  1.0
  Fe  Fe8  1  0.43425700  0.64483200  0.99988100  1.0
  O  O9  1  0.13795100  0.61102400  0.16085000  1.0
  O  O10  1  0.68751200  0.69890800  0.31745900  1.0
  O  O11  1  0.64176500  0.11805200  0.15614400  1.0
  O  O12  1  0.23679400  0.16254800  0.44674300  1.0
  O  O13  1  0.37075200  0.15860000  0.99637300  1.0
  O  O14  1  0.40388200  0.93091200  0.83722300  1.0
  O  O15  1  0.33148300  0.36976900  0.68397800  1.0
  O  O16  1  0.91113600  0.42401900  0.84602600  1.0
  O  O17  1  0.77855700  0.71119500  0.55411700  1.0
  O  O18  1  0.92380900  0.71657300  0.00407300  1.0

Get direct link