Er4Tm(GeB4)2

高熵材料 HEA

MP-ID: mp-3293483 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Er4Tm(GeB4)2

MP-ID

mp-3293483

Elements

Sites

Density

8.6156

g/cm³

Volume

412.35

Å³

Cell a

7.1774

Cell b

7.1774

Cell c

8.0045

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.05	8.0045	10.4	(0,0,1)
20.72	4.2863	6.0	(1,1,1)
22.21	4.0022	8.8	(0,0,2)
24.81	3.5887	10.2	(2,0,0)
27.23	3.2747	18.2	(2,0,1)
27.79	3.2098	38.4	(2,1,0)
28.40	3.1426	11.7	(1,1,2)
29.99	2.9792	16.4	(2,1,1)
33.54	2.6719	67.2	(2,0,2)
33.59	2.6682	19.7	(0,0,3)
35.37	2.5376	17.2	(2,2,0)
35.86	2.5040	100.0	(2,1,2)
37.17	2.4190	2.4	(2,2,1)
39.71	2.2697	34.0	(3,1,0)
41.35	2.1836	8.2	(3,1,1)
42.17	2.1431	1.2	(2,2,2)
44.14	2.0518	3.9	(2,1,3)
45.32	2.0011	15.8	(0,0,4)
45.57	1.9907	5.3	(3,2,0)
47.04	1.9318	1.2	(3,2,1)
49.58	1.8388	7.5	(2,2,3)
52.35	1.7478	1.1	(2,0,4)
52.57	1.7408	21.8	(4,1,0)
52.97	1.7288	17.5	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.79853

eV/atom

Energy/atom

-17.95437

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9544

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

1.1152

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

12.2294

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3735

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.558

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293483

Reference Citation

The crystal structure and related material properties of Er4Tm(GeB4)2 were obtained from the Materials Project database (MP-ID: mp-3293483, 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_Er4Tm(GeB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17742815
_cell_length_b   7.17742815
_cell_length_c   8.00446699
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Tm(GeB4)2
_chemical_formula_sum   'Er8 Tm2 Ge4 B16'
_cell_volume   412.35391788
_cell_formula_units_Z   2
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
  Er  Er0  1  0.68051632  0.18051632  0.22134653  1.0
  Er  Er1  1  0.31948368  0.81948368  0.77865347  1.0
  Er  Er2  1  0.31948368  0.81948368  0.22134653  1.0
  Er  Er3  1  0.81948368  0.68051632  0.22134653  1.0
  Er  Er4  1  0.81948368  0.68051632  0.77865347  1.0
  Er  Er5  1  0.68051632  0.18051632  0.77865347  1.0
  Er  Er6  1  0.18051632  0.31948368  0.77865347  1.0
  Er  Er7  1  0.18051632  0.31948368  0.22134653  1.0
  Tm  Tm8  1  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm9  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge10  1  0.12080862  0.62080862  0.50000000  1.0
  Ge  Ge11  1  0.87919138  0.37919138  0.50000000  1.0
  Ge  Ge12  1  0.37919138  0.12080862  0.50000000  1.0
  Ge  Ge13  1  0.62080862  0.87919138  0.50000000  1.0
  B  B14  1  0.17208097  0.03959154  0.00000000  1.0
  B  B15  1  0.82791903  0.96040846  0.00000000  1.0
  B  B16  1  0.96040846  0.17208097  0.00000000  1.0
  B  B17  1  0.32791903  0.53959154  0.00000000  1.0
  B  B18  1  0.03959154  0.82791903  0.00000000  1.0
  B  B19  1  0.67208097  0.46040846  0.00000000  1.0
  B  B20  1  0.53959154  0.67208097  0.00000000  1.0
  B  B21  1  0.46040846  0.32791903  0.00000000  1.0
  B  B22  1  0.09091386  0.59091386  0.00000000  1.0
  B  B23  1  0.90908614  0.40908614  0.00000000  1.0
  B  B24  1  0.40908614  0.09091386  0.00000000  1.0
  B  B25  1  0.59091386  0.90908614  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16468921  1.0
  B  B27  1  0.00000000  0.00000000  0.83531079  1.0
  B  B28  1  0.50000000  0.50000000  0.83531079  1.0
  B  B29  1  0.50000000  0.50000000  0.16468921  1.0

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