Tm(Al2Cr)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-972121 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tm(Al2Cr)4

MP-ID

mp-972121

Elements

Sites

Density

4.9364

g/cm³

Volume

199.40

Å³

Cell a

6.7714

Cell b

6.7714

Cell c

6.7714

α Angle

98.00

β Angle

98.00

γ Angle

136.20

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.10	6.2827	67.6	(0,0,1)
19.99	4.4425	1.0	(1,-1,1)
20.22	4.3915	59.7	(1,0,0)
28.41	3.1413	42.8	(0,0,2)
28.58	3.1231	75.1	(1,0,1)
31.85	2.8097	36.6	(1,-1,2)
35.12	2.5550	56.9	(2,-1,1)
35.54	2.5259	6.3	(1,1,-1)
38.41	2.3435	12.5	(1,1,0)
40.62	2.2213	75.8	(2,-2,2)
40.74	2.2148	90.9	(1,0,2)
41.11	2.1958	100.0	(2,0,0)
43.20	2.0942	12.4	(0,0,3)
45.66	1.9868	4.8	(1,-1,3)
45.78	1.9821	3.4	(2,-1,2)
46.11	1.9684	15.3	(1,1,1)
48.46	1.8784	22.9	(2,0,1)
52.52	1.7425	8.3	(2,-2,3)
54.76	1.6763	19.3	(1,0,3)
55.06	1.6680	1.8	(3,-1,1)
55.55	1.6545	4.3	(2,1,-1)
57.13	1.6122	10.9	(1,1,2)
58.79	1.5707	15.6	(0,0,4)
58.88	1.5684	6.8	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.21083

eV/atom

Energy/atom

-5.83078

eV/atom

Energy above Hull

0.0080

eV/atom

Uncorrected Energy

-5.8308

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5524

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

1.3056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1029

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddbrj aaadnnir aaadszle aaaeriuv aaafimzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972121

Reference Citation

The crystal structure and related material properties of Tm(Al2Cr)4 were obtained from the Materials Project database (MP-ID: mp-972121, 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_Tm(Al2Cr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77139271
_cell_length_b   6.77139271
_cell_length_c   6.77139271
_cell_angle_alpha   97.99819110
_cell_angle_beta   97.99819110
_cell_angle_gamma   136.19636590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(Al2Cr)4
_chemical_formula_sum   'Tm1 Al8 Cr4'
_cell_volume   199.39968586
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.72124000  0.50000000  0.22124000  1.0
  Al  Al2  1  0.50000000  0.27876000  0.77876000  1.0
  Al  Al3  1  0.33560300  0.00000000  0.33560300  1.0
  Al  Al4  1  0.00000000  0.66439700  0.66439700  1.0
  Al  Al5  1  0.66439700  0.00000000  0.66439700  1.0
  Al  Al6  1  0.00000000  0.33560300  0.33560300  1.0
  Al  Al7  1  0.50000000  0.72124000  0.22124000  1.0
  Al  Al8  1  0.27876000  0.50000000  0.77876000  1.0
  Cr  Cr9  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr10  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr11  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr12  1  0.50000000  0.00000000  0.00000000  1.0

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