Ba2Mg2Tl2Co3O10

高熵材料 HEA

MP-ID: mp-1046491 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Tl2Co3O10

MP-ID

mp-1046491

Elements

Sites

Density

6.5776

g/cm³

Volume

269.83

Å³

Cell a

3.8678

Cell b

3.9037

Cell c

18.0416

α Angle

95.71

β Angle

95.37

γ Angle

90.37

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
4.94	17.8712	100.0	(0,0,1)
9.90	8.9356	3.0	(0,0,2)
14.87	5.9571	2.0	(0,0,3)
19.87	4.4678	1.6	(0,0,4)
25.92	3.4377	9.2	(0,1,2)
26.05	3.4202	6.7	(1,0,2)
26.10	3.4144	11.0	(0,1,-3)
26.34	3.3831	11.4	(1,0,-3)
28.67	3.1133	22.3	(0,1,3)
28.78	3.1025	21.7	(1,0,3)
28.90	3.0891	21.8	(0,1,-4)
29.15	3.0637	22.0	(1,0,-4)
30.00	2.9785	1.7	(0,0,6)
32.02	2.7952	8.0	(0,1,4)
32.09	2.7889	8.9	(1,0,4)
32.29	2.7727	6.4	(0,1,-5)
32.48	2.7565	28.8	(1,-1,0)
32.53	2.7528	4.3	(1,0,-5)
32.70	2.7383	27.9	(1,1,-1)
32.86	2.7257	5.4	(1,-1,1)
32.90	2.7228	3.4	(1,-1,-1)
33.02	2.7128	6.9	(1,1,0)
33.17	2.7007	2.6	(1,1,-2)
35.15	2.5530	25.0	(0,0,7)

Get direct link

Energy Properties

Formation Energy/atom

-1.81824

eV/atom

Energy/atom

-6.17201

eV/atom

Energy above Hull

0.1677

eV/atom

Uncorrected Energy

-5.5518

eV/atom

Volume/atom

14.20

Å³

c/a Ratio

4.6646

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.3555

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030970

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

4.1836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0144

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.521

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocg aaacykwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046491

Reference Citation

The crystal structure and related material properties of Ba2Mg2Tl2Co3O10 were obtained from the Materials Project database (MP-ID: mp-1046491, 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_Ba2Mg2Tl2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86781300
_cell_length_b   3.90370155
_cell_length_c   18.04157564
_cell_angle_alpha   95.71431554
_cell_angle_beta   95.37148516
_cell_angle_gamma   90.37261512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Tl2Co3O10
_chemical_formula_sum   'Ba2 Mg2 Tl2 Co3 O10'
_cell_volume   269.82755068
_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  0.85042500  0.89168000  0.72204500  1.0
  Ba  Ba1  1  0.17659000  0.18642400  0.27956900  1.0
  Mg  Mg2  1  0.09126700  0.09961600  0.09097800  1.0
  Mg  Mg3  1  0.95026900  0.99321900  0.91187200  1.0
  Tl  Tl4  1  0.28068400  0.37984900  0.56542600  1.0
  Tl  Tl5  1  0.72876900  0.82023300  0.43546700  1.0
  Co  Co6  1  0.63331400  0.62291700  0.15831500  1.0
  Co  Co7  1  0.41019900  0.43861300  0.84262500  1.0
  Co  Co8  1  0.43969400  0.63372000  0.00022700  1.0
  O  O9  1  0.13655700  0.61550900  0.16031000  1.0
  O  O10  1  0.68729700  0.69860400  0.31683200  1.0
  O  O11  1  0.63707000  0.11880500  0.15420900  1.0
  O  O12  1  0.23560400  0.17717700  0.44664100  1.0
  O  O13  1  0.37142000  0.15492300  0.99563400  1.0
  O  O14  1  0.40892800  0.93442500  0.83900600  1.0
  O  O15  1  0.33253800  0.36869100  0.68371800  1.0
  O  O16  1  0.91112000  0.43206700  0.84729200  1.0
  O  O17  1  0.77857400  0.72487400  0.55423900  1.0
  O  O18  1  0.92172100  0.70756800  0.00463000  1.0

Get direct link