Ba2Ca2Mn3Tl2O10

高熵材料 HEA

MP-ID: mp-1046494 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Mn3Tl2O10

MP-ID

mp-1046494

Elements

Sites

Density

6.1260

g/cm³

Volume

295.02

Å³

Cell a

3.9874

Cell b

4.0283

Cell c

18.5771

α Angle

96.08

β Angle

96.09

γ Angle

90.00

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
4.81	18.3674	100.0	(0,0,1)
9.63	9.1837	1.2	(0,0,2)
19.33	4.5918	1.8	(0,0,4)
25.19	3.5360	4.4	(0,1,2)
25.24	3.5284	5.6	(0,1,-3)
25.40	3.5064	4.0	(1,0,2)
25.43	3.5026	4.7	(1,0,-3)
27.89	3.1994	14.4	(0,1,3)
27.96	3.1914	14.1	(0,1,-4)
28.09	3.1768	12.9	(1,0,3)
28.12	3.1729	13.9	(1,0,-4)
31.15	2.8708	14.4	(0,1,4)
31.24	2.8634	12.9	(0,1,-5)
31.34	2.8541	14.0	(1,0,4)
31.38	2.8504	12.4	(1,0,-5)
31.57	2.8338	23.9	(1,1,-1)
31.57	2.8338	24.0	(1,-1,0)
31.94	2.8019	4.5	(1,1,0)
31.95	2.8011	3.6	(1,-1,-1)
31.96	2.8003	4.4	(1,-1,1)
31.97	2.7996	3.5	(1,1,-2)
34.17	2.6239	12.9	(0,0,7)
34.94	2.5677	1.2	(0,1,-6)
39.24	2.2959	7.6	(0,0,8)

Get direct link

Energy Properties

Formation Energy/atom

-2.22482

eV/atom

Energy/atom

-6.93838

eV/atom

Energy above Hull

0.1242

eV/atom

Uncorrected Energy

-6.3134

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

4.6590

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044070

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

33.2391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0923

smaller = more stable mixing

VEC

3.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocp aaadzbwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046494

Reference Citation

The crystal structure and related material properties of Ba2Ca2Mn3Tl2O10 were obtained from the Materials Project database (MP-ID: mp-1046494, 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_Ba2Ca2Mn3Tl2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98735900
_cell_length_b   4.02827800
_cell_length_c   18.57713665
_cell_angle_alpha   96.07750376
_cell_angle_beta   96.08806087
_cell_angle_gamma   89.99975820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Mn3Tl2O10
_chemical_formula_sum   'Ba2 Ca2 Mn3 Tl2 O10'
_cell_volume   295.01998781
_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  0.15345700  0.20505900  0.29008300  1.0
  Ba  Ba1  1  0.84544500  0.92084900  0.70573100  1.0
  Ca  Ca2  1  0.94773300  0.01804200  0.90650300  1.0
  Ca  Ca3  1  0.05458100  0.10853900  0.09412500  1.0
  Mn  Mn4  1  0.39890400  0.47320400  0.81395000  1.0
  Mn  Mn5  1  0.60406500  0.65372200  0.18931900  1.0
  Mn  Mn6  1  0.50238800  0.56412600  0.00035300  1.0
  Tl  Tl7  1  0.72038500  0.83380600  0.43187900  1.0
  Tl  Tl8  1  0.27945500  0.36448500  0.56039700  1.0
  O  O9  1  0.90791800  0.48234500  0.83255800  1.0
  O  O10  1  0.34400400  0.42063700  0.70466900  1.0
  O  O11  1  0.40788700  0.98129100  0.83087900  1.0
  O  O12  1  0.77158700  0.72436900  0.54265900  1.0
  O  O13  1  0.50375400  0.06483000  0.00178900  1.0
  O  O14  1  0.59616500  0.14592200  0.17339900  1.0
  O  O15  1  0.66288400  0.69753300  0.31036100  1.0
  O  O16  1  0.09535200  0.64713000  0.17136600  1.0
  O  O17  1  0.21889300  0.11886200  0.42926500  1.0
  O  O18  1  0.00310200  0.56511900  0.00167600  1.0

Get direct link