BaMn2TlO6

高熵材料 HEA

MP-ID: mp-1046464 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

BaMn2TlO6

MP-ID

mp-1046464

Elements

Sites

Density

5.4675

g/cm³

Volume

332.61

Å³

Cell a

3.7224

Cell b

3.7224

Cell c

24.1154

α Angle

93.69

β Angle

94.07

γ Angle

90.07

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
3.68	24.0043	100.0	(0,0,1)
7.37	12.0021	2.0	(0,0,2)
18.48	4.8009	1.4	(0,0,5)
27.11	3.2891	2.3	(0,1,3)
27.19	3.2800	2.7	(1,0,3)
27.33	3.2632	2.9	(1,0,-4)
27.41	3.2539	2.8	(0,1,-4)
29.08	3.0710	4.0	(0,1,4)
29.17	3.0614	3.5	(1,0,4)
29.34	3.0439	3.5	(1,0,-5)
29.44	3.0342	3.6	(0,1,-5)
29.78	3.0005	2.8	(0,0,8)
31.39	2.8502	1.4	(0,1,5)
31.49	2.8408	1.5	(1,0,5)
31.69	2.8237	1.3	(1,0,-6)
31.80	2.8143	1.2	(0,1,-6)
33.60	2.6671	2.9	(0,0,9)
34.04	2.6337	4.0	(1,-1,0)
34.09	2.6304	3.9	(1,1,-1)
34.23	2.6193	1.4	(1,-1,-1)
34.24	2.6185	1.5	(1,1,0)
34.27	2.6166	1.4	(1,-1,1)
34.35	2.6109	1.3	(1,1,-2)
45.56	1.9912	1.0	(1,1,7)

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Energy Properties

Formation Energy/atom

-1.65311

eV/atom

Energy/atom

-6.88333

eV/atom

Energy above Hull

0.3705

eV/atom

Uncorrected Energy

-6.1375

eV/atom

Volume/atom

16.63

Å³

c/a Ratio

6.4784

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.1349

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.048510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

4.1882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.075%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0157

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.069

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachobo aaadyuvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046464

Reference Citation

The crystal structure and related material properties of BaMn2TlO6 were obtained from the Materials Project database (MP-ID: mp-1046464, 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_BaMn2TlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72243800
_cell_length_b   3.72240459
_cell_length_c   24.11536064
_cell_angle_alpha   93.68749903
_cell_angle_beta   94.07239868
_cell_angle_gamma   90.06760230
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2TlO6
_chemical_formula_sum   'Ba2 Mn4 Tl2 O12'
_cell_volume   332.61327203
_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
  Ba  Ba0  1  0.16403400  0.15774000  0.32208400  1.0
  Ba  Ba1  1  0.83351400  0.82615500  0.67808300  1.0
  Mn  Mn2  1  0.53254800  0.52279400  0.07184100  1.0
  Mn  Mn3  1  0.37962800  0.36650100  0.77710400  1.0
  Mn  Mn4  1  0.61856200  0.61426700  0.22310100  1.0
  Mn  Mn5  1  0.45561500  0.48457900  0.92228100  1.0
  Tl  Tl6  1  0.72186400  0.71678100  0.44981100  1.0
  Tl  Tl7  1  0.26980500  0.26510800  0.55069000  1.0
  O  O8  1  0.87177000  0.36189500  0.76005100  1.0
  O  O9  1  0.04393300  0.53800000  0.08546900  1.0
  O  O10  1  0.24062300  0.23312500  0.46295000  1.0
  O  O11  1  0.44662300  0.97740400  0.90305200  1.0
  O  O12  1  0.77552400  0.76586700  0.53766200  1.0
  O  O13  1  0.62643100  0.12163100  0.24097400  1.0
  O  O14  1  0.12662000  0.62156300  0.24088000  1.0
  O  O15  1  0.31374900  0.30740700  0.63561400  1.0
  O  O16  1  0.37086600  0.85951800  0.75814500  1.0
  O  O17  1  0.55763900  0.02907500  0.08125900  1.0
  O  O18  1  0.96401200  0.48982600  0.94067400  1.0
  O  O19  1  0.68445400  0.67814400  0.36487500  1.0

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