TbEr(AlCu)5

高熵材料 HEA

MP-ID: mp-3293999 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

TbEr(AlCu)5

MP-ID

mp-3293999

Elements

Sites

Density

6.7819

g/cm³

Volume

190.69

Å³

Cell a

4.0797

Cell b

5.2407

Cell c

8.9190

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

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
9.92	8.9190	5.8	(0,0,1)
19.65	4.5184	4.8	(0,1,1)
19.91	4.4595	9.8	(0,0,2)
21.78	4.0797	41.7	(1,0,0)
29.50	3.0280	40.2	(1,1,1)
29.68	3.0101	9.8	(1,0,2)
34.22	2.6204	30.3	(0,2,0)
34.69	2.5859	42.8	(0,1,3)
39.90	2.2592	17.3	(0,2,2)
40.45	2.2298	7.9	(0,0,4)
40.93	2.2048	39.8	(1,2,0)
41.34	2.1841	100.0	(1,1,3)
44.41	2.0399	27.0	(2,0,0)
49.00	1.8592	1.1	(2,1,1)
49.11	1.8550	2.0	(2,0,2)
54.00	1.6982	1.5	(0,2,4)
57.23	1.6096	13.3	(2,2,0)
57.55	1.6015	19.4	(2,1,3)
58.39	1.5805	6.0	(1,3,1)
58.91	1.5678	2.8	(1,2,4)
59.22	1.5603	6.0	(1,1,5)
61.22	1.5140	10.0	(2,2,2)
61.57	1.5061	7.8	(0,3,3)
61.62	1.5051	4.7	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.48438

eV/atom

Energy/atom

-13.23824

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2382

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

2.1862

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.417

Element Family

PostTransition-Noble

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1437

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5088

J/mol·K

Ω Parameter

16.9886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2566

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8250

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293999

Reference Citation

The crystal structure and related material properties of TbEr(AlCu)5 were obtained from the Materials Project database (MP-ID: mp-3293999, 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_TbEr(AlCu)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07969351
_cell_length_b   5.24069732
_cell_length_c   8.91904427
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbEr(AlCu)5
_chemical_formula_sum   'Tb1 Er1 Al5 Cu5'
_cell_volume   190.69308054
_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  0.00000000  0.50000000  0.00000000  1.0
  Er  Er1  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al2  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al3  1  0.50000000  0.74911518  0.26198566  1.0
  Al  Al4  1  0.50000000  0.25088482  0.73801434  1.0
  Al  Al5  1  0.50000000  0.25088482  0.26198566  1.0
  Al  Al6  1  0.50000000  0.74911518  0.73801434  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.33683995  1.0
  Cu  Cu8  1  0.00000000  0.00000000  0.83116017  1.0
  Cu  Cu9  1  0.00000000  0.00000000  0.16883983  1.0
  Cu  Cu10  1  0.00000000  0.50000000  0.66316005  1.0
  Cu  Cu11  1  0.50000000  0.50000000  0.50000000  1.0

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