Ba2Mg2Mn3Tl2O10

高熵材料 HEA

MP-ID: mp-1046498 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Mn3Tl2O10

MP-ID

mp-1046498

Elements

Sites

Density

6.1704

g/cm³

Volume

284.41

Å³

Cell a

3.7504

Cell b

3.7590

Cell c

20.2963

α Angle

94.06

β Angle

94.80

γ Angle

89.87

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
4.38	20.1742	100.0	(0,0,1)
8.77	10.0871	3.2	(0,0,2)
17.58	5.0435	1.3	(0,0,4)
25.93	3.4360	1.7	(0,1,2)
26.11	3.4126	2.0	(1,0,2)
26.38	3.3783	1.2	(0,1,-3)
28.06	3.1804	8.6	(0,1,3)
28.27	3.1563	9.2	(1,0,3)
28.51	3.1308	7.3	(1,0,-4)
28.64	3.1167	8.3	(0,1,-4)
30.70	2.9119	9.6	(0,1,4)
30.95	2.8892	8.5	(1,0,4)
31.03	2.8820	10.0	(0,0,7)
31.23	2.8640	10.6	(1,0,-5)
31.40	2.8492	9.3	(0,1,-5)
33.73	2.6574	12.1	(1,1,-1)
33.80	2.6518	12.2	(1,-1,0)
33.93	2.6421	2.1	(1,1,0)
34.06	2.6324	3.5	(1,-1,-1)
34.13	2.6272	3.9	(1,1,-2)
34.14	2.6261	2.5	(1,-1,1)
35.60	2.5218	6.1	(0,0,8)
40.23	2.2416	1.0	(0,0,9)
45.94	1.9754	2.6	(1,1,6)

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Energy Properties

Formation Energy/atom

-2.10123

eV/atom

Energy/atom

-6.77531

eV/atom

Energy above Hull

0.1914

eV/atom

Uncorrected Energy

-6.1504

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

5.4118

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.1260

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042640

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

5.2920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0532

smaller = more stable mixing

VEC

3.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.120

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocs aaaefnve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046498

Reference Citation

The crystal structure and related material properties of Ba2Mg2Mn3Tl2O10 were obtained from the Materials Project database (MP-ID: mp-1046498, 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_Ba2Mg2Mn3Tl2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75040200
_cell_length_b   3.75901979
_cell_length_c   20.29624920
_cell_angle_alpha   94.06055896
_cell_angle_beta   94.80130495
_cell_angle_gamma   89.86925219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Mn3Tl2O10
_chemical_formula_sum   'Ba2 Mg2 Mn3 Tl2 O10'
_cell_volume   284.41147061
_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  0.87030800  0.81115300  0.70124400  1.0
  Ba  Ba1  1  0.12497800  0.09048200  0.30229200  1.0
  Mg  Mg2  1  0.03769000  0.00082100  0.09883500  1.0
  Mg  Mg3  1  0.96781300  0.88148400  0.90384700  1.0
  Mn  Mn4  1  0.57039900  0.53683300  0.17875200  1.0
  Mn  Mn5  1  0.43410800  0.35444800  0.82191700  1.0
  Mn  Mn6  1  0.50361900  0.40495200  0.99887500  1.0
  Tl  Tl7  1  0.27728400  0.25039700  0.55828500  1.0
  Tl  Tl8  1  0.71653300  0.69761500  0.44480200  1.0
  O  O9  1  0.06508200  0.53173700  0.16659900  1.0
  O  O10  1  0.61153100  0.57426900  0.27552200  1.0
  O  O11  1  0.55040500  0.01378700  0.12842600  1.0
  O  O12  1  0.21214600  0.22446400  0.43475700  1.0
  O  O13  1  0.49393900  0.89381600  0.96845600  1.0
  O  O14  1  0.44753100  0.85800300  0.83172900  1.0
  O  O15  1  0.38336100  0.32012100  0.72525600  1.0
  O  O16  1  0.96148000  0.37059900  0.87321000  1.0
  O  O17  1  0.78197300  0.78423100  0.56719000  1.0
  O  O18  1  0.01681900  0.41091700  0.02904200  1.0

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