Tb3Er3(AlC3)2

高熵材料 HEA

MP-ID: mp-3295777 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Er3(AlC3)2

MP-ID

mp-3295777

Elements

Sites

Density

7.4043

g/cm³

Volume

247.72

Å³

Cell a

3.5486

Cell b

7.0479

Cell c

9.9048

α Angle

89.85

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
8.93	9.9048	7.9	(0,0,1)
15.41	5.7494	8.0	(0,1,1)
15.45	5.7356	7.9	(0,1,-1)
17.91	4.9524	7.9	(0,0,2)
21.91	4.0569	2.1	(0,1,2)
21.96	4.0472	1.5	(0,1,-2)
25.09	3.5486	10.2	(1,0,0)
25.27	3.5239	9.6	(0,2,0)
26.68	3.3407	30.4	(1,0,1)
26.83	3.3227	15.0	(0,2,1)
26.88	3.3174	14.7	(0,2,-1)
27.01	3.3016	49.0	(0,0,3)
29.86	2.9927	2.3	(0,1,3)
29.92	2.9869	2.1	(0,1,-3)
31.00	2.8846	82.6	(1,0,2)
31.11	2.8747	40.4	(0,2,2)
31.19	2.8678	40.0	(0,2,-2)
33.55	2.6710	2.5	(1,1,2)
33.59	2.6682	3.5	(1,1,-2)
35.91	2.5005	100.0	(1,2,0)
36.28	2.4762	7.3	(0,0,4)
37.20	2.4172	10.0	(1,0,3)
37.27	2.4124	4.9	(0,2,3)
37.37	2.4063	4.7	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.54350

eV/atom

Energy/atom

-19.72944

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7294

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

2.7912

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3013

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8191

J/mol·K

Ω Parameter

3.4611

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6464

smaller = more stable mixing

VEC

6.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295777

Reference Citation

The crystal structure and related material properties of Tb3Er3(AlC3)2 were obtained from the Materials Project database (MP-ID: mp-3295777, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb3Er3(AlC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54863075
_cell_length_b   7.04788618
_cell_length_c   9.90478026
_cell_angle_alpha   89.85383500
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Er3(AlC3)2
_chemical_formula_sum   'Tb3 Er3 Al2 C6'
_cell_volume   247.72117155
_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
  Tb  Tb0  1  0.50000000  0.50883841  0.19875466  1.0
  Tb  Tb1  1  0.00000000  0.75150069  0.45924913  1.0
  Tb  Tb2  1  0.00000000  0.25128568  0.54088800  1.0
  Er  Er3  1  0.50000000  0.48512485  0.80212679  1.0
  Er  Er4  1  0.50000000  0.98757387  0.19968076  1.0
  Er  Er5  1  0.50000000  0.01107354  0.79841863  1.0
  Al  Al6  1  0.00000000  0.75540581  0.00386396  1.0
  Al  Al7  1  0.00000000  0.24142003  0.99428977  1.0
  C  C8  1  0.50000000  0.50972825  0.56921599  1.0
  C  C9  1  0.50000000  0.49408721  0.43643677  1.0
  C  C10  1  0.50000000  0.99325282  0.56550737  1.0
  C  C11  1  0.50000000  0.00976263  0.43269135  1.0
  C  C12  1  0.00000000  0.75263742  0.20693167  1.0
  C  C13  1  0.00000000  0.24830579  0.79194315  1.0

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