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Pm4Er2Tm

Alexandria ALEX

Alex-ID: agm012279050 · Space group: R3m (#160)

Basic Information

Formula
Pm4Er2Tm
Alex-ID
agm012279050
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
232.37
ų
Cell a
20.0226
Å
Cell b
20.0226
Å
Cell c
20.0226
Å
α angle
10.52
°
β angle
10.52
°
γ angle
10.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er2Tm
Pm
4.00 · 57.1%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
0.0469
eV/atom
Corrected total energy
-32.2713
eV
Raw total energy
-32.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8886
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

PmEr2 Pm PmTm2

Computed at

2025-06-26 21:41:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012279050).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012279050
data_agm012279050
_cell_length_a     20.02256
_cell_length_b     20.02256
_cell_length_c     20.02256
_cell_angle_alpha  10.51964
_cell_angle_beta   10.51964
_cell_angle_gamma  10.51964
_cell_volume       232.36941
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.09270 0.09270 0.09270 1.00000
  Pm2 Pm 0.56946 0.56946 0.56946 1.00000
  Pm3 Pm 0.99890 0.99890 0.99890 1.00000
  Pm4 Pm 0.47618 0.47618 0.47618 1.00000
  Er1 Er 0.37916 0.37916 0.37916 1.00000
  Er2 Er 0.28418 0.28418 0.28418 1.00000
  Tm1 Tm 0.18947 0.18947 0.18947 1.00000
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